60210722
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1
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11
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2
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-1
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8
10
2
2
1
1
5
255
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6.887
3.7601
2.9511
5.5202
5.7281
7.4223
3.2601
4.5691
3.7601
4.2601
2
2.6723
4.6261
2.894
4.6261
2.894
3.7601
6.6791
4.6245
1.8084
1.4103
2.1916
3.1739
2.3079
2.1707
5.163
2.3571
5.163
2.3571
3.7601
5.2673
8.0119
7.2934
-1.6605
0.3261
0.9139
0.6048
-0.3733
-0.0132
1.8649
0.9139
-0.6739
1.8649
0.6048
2.6739
-1.1739
-1.1739
-2.1739
-2.1739
-2.6739
-0.6823
2.3665
1.1945
0.4132
0.0152
3.0384
3.1755
2.3095
-0.8639
-0.8639
-2.4839
-2.4839
-3.2939
-0.7882
-0.2048
0.5933
8
8
8
8
8
8
8
8
8
8
8
2
2
3
7
8
9
9
13
14
15
16
3
8
7
10
10
13
14
15
16
17
17
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
384
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371C073A000000000000000000000000000000100000000300000000000000000010000001E0018000000080881100433C082620000A800266270009204002102001F8800186498082022C09991842008708800C8C8071000000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(Z)-(1,5-dimethyl-2-phenyl-pyrazol-3-ylidene)amino]urea
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(Z)-(1,5-dimethyl-2-phenyl-3-pyrazolylidene)amino]urea
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(Z)-(1,5-dimethyl-2-phenylpyrazol-3-ylidene)amino]urea
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[(Z)-(1,5-dimethyl-2-phenyl-pyrazol-3-ylidene)amino]urea
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
[(Z)-(1,5-dimethyl-2-phenyl-3-pyrazolin-3-ylidene)amino]urea
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C12H15N5O/c1-9-8-11(14-15-12(13)18)17(16(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H3,13,15,18)/b14-11-
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
QWZJTQTXIQKBRQ-KAMYIIQDSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.11.26
-0.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
245.12766
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C12H15N5O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
245.2804
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=CC(=NNC(=O)N)N(N1C)C2=CC=CC=C2
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=C/C(=N/NC(=O)N)/N(N1C)C2=CC=CC=C2
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
74
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
245.12766
18
0
0
0
1
1
0
0
1
3