367590
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9.1279
9.1279
6.1279
5.5443
3.732
4.5981
5.5443
4.5981
7.1279
3.732
2.866
3.732
2.866
5.855
7.6279
2
2
8.6279
7.1279
3.732
9.1279
7.6279
8.6279
7.0202
7.7105
3.732
5.2656
6.0476
6.4443
1.69
1.4631
2.31
2.31
1.4631
1.69
6.5079
9.7479
7.3179
-0.8544
2.6097
-0.8544
-0.0497
2.1456
-1.3544
-1.6592
-0.3544
-0.8544
-1.8544
-1.3544
0.1456
-0.3544
-2.6097
0.0116
-1.8544
0.1456
0.0116
0.8776
1.1456
0.8776
1.7436
1.7436
-1.465
-1.0665
-2.4744
-2.8023
-3.199
-2.4171
-1.3175
-2.1644
-2.3914
0.6825
0.4556
-0.3914
0.8776
0.8776
2.2806
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
476
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C07B000006000000000000000000000000016000000030600000000000005801F400001C02080000000C0AC11E2432C0F2080000B20724624400B2040021850018D82038469808A0A2C1D3D184A408608800C8C80F1080C00ECC000240009300009800048001260000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[(2,4-dichlorophenyl)methyl]-3,5,6-trimethyl-indazole-7-carbonitrile
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[(2,4-dichlorophenyl)methyl]-3,5,6-trimethyl-7-indazolecarbonitrile
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[(2,4-dichlorophenyl)methyl]-3,5,6-trimethylindazole-7-carbonitrile
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[(2,4-dichlorophenyl)methyl]-3,5,6-trimethyl-indazole-7-carbonitrile
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(2,4-dichlorobenzyl)-3,5,6-trimethyl-indazole-7-carbonitrile
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C18H15Cl2N3/c1-10-6-15-12(3)23(22-18(15)16(8-21)11(10)2)9-13-4-5-14(19)7-17(13)20/h4-7H,9H2,1-3H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
MZZVYCIUYSJEMS-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
5.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
343.064303
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C18H15Cl2N3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
344.2378
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC2=C(N(N=C2C(=C1C)C#N)CC3=C(C=C(C=C3)Cl)Cl)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC2=C(N(N=C2C(=C1C)C#N)CC3=C(C=C(C=C3)Cl)Cl)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
41.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
343.064303
23
0
0
0
0
0
0
0
1
1