5719
1
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22
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30
31
32
33
34
35
36
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38
8
7
7
7
7
7
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
2
2
2
3
3
3
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19
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22
22
17
8
11
17
4
9
14
21
14
20
23
9
10
12
10
13
16
24
18
25
26
15
27
15
28
19
29
20
30
22
31
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33
21
23
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38
2
1
1
1
1
1
1
2
1
2
3
1
2
1
1
2
2
1
1
1
1
2
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
5
255
1
2
3
4
5
6
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38
3.732
4.5981
3.732
4.6783
2.866
5.2996
2.866
3.732
2.866
3.732
5.4641
2
2.866
3.732
2
2
4.5981
6.3301
4.6783
2
5.2619
5.4641
4.9889
4.269
5.0656
5.8626
1.4631
2.866
1.4631
1.4631
6.6401
6.8671
6.0201
1.4631
5.8819
5.7741
6.001
5.1541
4.1029
2.6029
-0.8971
-0.5924
-2.3971
-4.1029
0.6029
2.1029
-0.3971
1.1029
2.1029
1.1029
2.6029
-1.8971
2.1029
-0.8971
3.6029
2.6029
-2.2018
-1.8971
-1.3971
4.1029
-3.1524
0.7929
1.6279
1.6279
0.7929
3.2229
2.4129
-0.5871
2.066
2.9129
3.1398
-2.2071
-1.3971
3.566
4.4129
4.6398
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
3
3
3
4
5
5
7
7
8
8
9
12
13
14
16
19
4
9
14
21
14
20
10
12
10
13
16
15
15
19
20
21
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
487
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
0
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C07BA0000000000000000000000000000001600000003C400000000000005801F000001E00080000000C08C19F043FF09F081000BA0737777400B2842B3182A01DD82038649888A8E2C0D9D184A408688E02C8C8271080800E00000040000000000000008000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethyl-acetamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[3-(3-cyano-7-pyrazolo[1,5-a]pyrimidinyl)phenyl]-N-ethylacetamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylacetamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethyl-ethanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethyl-acetamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
HUNXMJYCHXQEGX-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.05.21
1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
305.12766
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C17H15N5O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
305.3339
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCN(C1=CC=CC(=C1)C2=CC=NC3=C(C=NN23)C#N)C(=O)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCN(C1=CC=CC(=C1)C2=CC=NC3=C(C=NN23)C#N)C(=O)C
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
74.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
305.12766
23
0
0
0
0
0
0
0
1
1