10252734
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
17
17
8
7
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
4
4
4
5
5
5
6
6
7
8
8
8
8
9
9
9
10
10
10
11
11
11
12
12
13
13
14
15
15
15
16
16
17
18
20
20
21
21
22
22
23
23
24
25
25
25
26
27
27
28
28
29
29
26
30
19
6
12
13
7
14
23
19
43
18
9
10
31
32
12
35
36
13
33
34
14
15
18
39
40
37
38
17
16
41
42
17
20
21
19
22
44
24
45
24
25
26
27
46
47
48
49
28
29
50
30
51
30
52
1
1
2
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
2
1
1
1
1
1
1
2
1
2
1
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
3.192
2.8358
7.6447
9.1286
5.1814
8.177
6.1755
11.0318
10.8222
10.2898
5.6808
9.8706
9.3382
4.8717
5.3717
4.3717
4.0627
6.4835
7.435
3.6868
3.0473
2.6663
4.595
2.3444
2
3.6003
5.0033
3.0139
4.4169
3.4222
11.6063
11.3613
10.779
9.9997
10.9074
11.4418
9.253
8.7186
9.3814
10.1607
5.9782
5.3069
8.0471
3.8852
2.8626
1.7384
2.4623
1.5869
1.5376
5.62
2.3972
4.6701
-0.0769
-3.5227
1.9486
0.6078
-0.2825
0.3004
-0.2817
1.2226
0.2448
1.893
1.2499
-0.0626
1.5856
0.6621
2.2009
2.2009
1.2499
0.6635
0.9708
2.9857
1.0176
2.7769
-1.0926
1.7863
3.5227
-0.9898
-2.0054
-1.7998
-2.8154
-2.7126
0.9893
1.7478
2.2738
2.4409
-0.3694
0.222
2.1997
1.6083
-0.4435
-0.6105
2.3298
2.8175
-0.3058
3.5731
0.4258
1.6551
3.9358
3.985
3.1096
-2.0692
-1.7361
-3.3814
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
5
5
7
11
11
16
16
17
20
21
22
23
23
26
27
28
29
7
14
18
14
18
17
20
21
22
24
24
26
27
28
29
30
30
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.04.04
630
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.04.04
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.04.04
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.04.04
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.04.04
00000371E07BA0000600000000000000000000000001E20000003C608000000016006001D000001E02180000000C0AC19E2432C0926A0000AA03257254009204202707001AB821A866D80860F2C1D7D1C4A508608800C8C9071C88C08EC0004200009000108000840001200021200009000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.04.04
1-(2,4-dichlorophenyl)-6-methyl-N-(1-piperidyl)-4H-indeno[1,2-c]pyrazole-3-carboxamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.04.04
1-(2,4-dichlorophenyl)-6-methyl-N-(1-piperidinyl)-4H-indeno[1,2-c]pyrazole-3-carboxamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.04.04
1-(2,4-dichlorophenyl)-6-methyl-N-piperidin-1-yl-4H-indeno[1,2-c]pyrazole-3-carboxamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.04.04
1-(2,4-dichlorophenyl)-6-methyl-N-piperidin-1-yl-4H-indeno[1,2-c]pyrazole-3-carboxamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.04.04
1-(2,4-dichlorophenyl)-6-methyl-N-piperidino-4H-indeno[1,2-c]pyrazole-3-carboxamide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.04.04
InChI=1S/C23H22Cl2N4O/c1-14-5-7-17-15(11-14)12-18-21(23(30)27-28-9-3-2-4-10-28)26-29(22(17)18)20-8-6-16(24)13-19(20)25/h5-8,11,13H,2-4,9-10,12H2,1H3,(H,27,30)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.04.04
FNOMTMVRTBHRET-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.04.04
5.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
440.117067
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
C23H22Cl2N4O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
441.35298
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.04.04
CC1=CC2=C(C=C1)C3=C(C2)C(=NN3C4=C(C=C(C=C4)Cl)Cl)C(=O)NN5CCCCC5
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.04.04
CC1=CC2=C(C=C1)C3=C(C2)C(=NN3C4=C(C=C(C=C4)Cl)Cl)C(=O)NN5CCCCC5
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.04.04
50.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
440.117067
30
0
0
0
0
0
0
0
1
2