53384784
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2.3572
8.0641
6.2902
6.2781
3.5998
3.0162
6.2781
5.4121
4.546
7.1441
4.546
5.4121
7.1441
3.5998
7.1881
5.396
7.1961
6.2941
6.2781
3.2892
8.0102
6.2781
5.4121
8.0102
3.957
2.3107
7.1441
3.6464
2
2.6678
8.9282
5.4222
7.7547
7.3562
5.4121
7.7214
4.8555
8.5471
5.7412
5.7221
4.8751
5.1021
8.5471
4.5637
1.8966
7.1441
4.0604
1.3933
8.6161
9.4639
9.2402
5.7302
4.8841
5.1143
-4.3364
2.8156
3.8397
-0.2295
1.0752
0.2705
0.7705
1.2704
-0.2295
-0.7295
0.7705
-0.7295
-1.7296
-0.5343
1.2773
2.312
2.3189
2.8397
-2.2296
-1.4848
-2.2296
-3.2296
-1.7296
-3.2296
-2.2291
-1.691
-3.7296
-3.1796
-2.6415
-3.3858
2.3122
4.3364
-0.8372
-0.1469
-1.3496
0.9611
2.6157
-1.9196
-3.5396
-1.1926
-1.4196
-2.2665
-3.5396
-2.1012
-1.2296
-4.3496
-3.6411
-2.7694
1.7765
2.0002
2.848
4.8745
4.6443
3.7982
8
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0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
616
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
0
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B31000000000000000000000000000001600000003C60C1000000000058B1D400001F00080000000C0CC19E0E3EC6F30C1400A20334674400928C2031222018D8203EEC980D26E2C4F1DB84B42A66C819CAE807B0D0F30EA0400102001240004080020400248000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(4-fluorophenyl)-7,8-dimethoxy-5-(o-tolylmethyl)pyrazolo[4,3-c]quinoline
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(4-fluorophenyl)-7,8-dimethoxy-5-[(2-methylphenyl)methyl]pyrazolo[4,3-c]quinoline
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(4-fluorophenyl)-7,8-dimethoxy-5-[(2-methylphenyl)methyl]pyrazolo[4,3-c]quinoline
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(4-fluorophenyl)-7,8-dimethoxy-5-[(2-methylphenyl)methyl]pyrazolo[4,3-c]quinoline
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(4-fluorophenyl)-7,8-dimethoxy-5-(2-methylbenzyl)pyrazolo[4,3-c]quinoline
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C26H22FN3O2/c1-16-6-4-5-7-18(16)14-30-15-21-25(17-8-10-19(27)11-9-17)28-29-26(21)20-12-23(31-2)24(32-3)13-22(20)30/h4-13,15H,14H2,1-3H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
JJGMWZHAQPZIMG-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
427.169605
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C26H22FN3O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
427.470183
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=CC=CC=C1CN2C=C3C(=NN=C3C4=CC(=C(C=C42)OC)OC)C5=CC=C(C=C5)F
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=CC=CC=C1CN2C=C3C(=NN=C3C4=CC(=C(C=C42)OC)OC)C5=CC=C(C=C5)F
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
49.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
427.169605
32
0
0
0
0
0
0
0
1
1