53301943
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2.3572
8.0641
6.2902
6.2781
3.5998
3.0162
8.0102
6.2781
5.4121
4.546
4.546
5.4121
7.1441
3.5998
7.1881
5.396
7.1961
6.2941
7.1441
3.2892
3.957
2.3107
6.2781
3.6464
2
6.2781
2.6678
8.0102
8.9282
5.4222
7.1441
5.4121
7.7547
7.3562
7.7214
4.8555
4.5637
1.8966
5.7412
4.0604
1.3933
5.7412
8.5471
8.6161
9.4639
9.2402
5.7302
4.8841
5.1143
7.1441
-4.3364
2.8156
3.8397
-0.2295
1.0752
0.2705
-2.2296
0.7705
1.2704
-0.2295
0.7705
-0.7295
-0.7295
-0.5343
1.2773
2.312
2.3189
2.8397
-1.7296
-1.4848
-2.2291
-1.691
-2.2296
-3.1796
-2.6415
-3.2296
-3.3858
-3.2296
2.3122
4.3364
-3.7296
-1.3496
-0.8372
-0.1469
0.9611
2.6157
-2.1012
-1.2296
-1.9196
-3.6411
-2.7694
-3.5396
-3.5396
1.7765
2.0002
2.848
4.8745
4.6443
3.7982
-4.3496
8
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0
Compound
Canonicalized
5
2011.06.29
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
590
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
6
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
00000371E07BB1000000000000000000000000000001600000003C7881000000000058B1F400001F00080000000C0CC19E0E3EC6F30C1400A20334674400928C2031222018D8203EEC980D66E2C4F1DB94B42A66C819CAE807B0D0F30E20400102000240004080020400048000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(4-fluorophenyl)-7,8-dimethoxy-5-(2-pyridylmethyl)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-pyridinylmethyl)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-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)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-pyridylmethyl)pyrazolo[4,3-c]quinoline
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C24H19FN4O2/c1-30-21-11-18-20(12-22(21)31-2)29(13-17-5-3-4-10-26-17)14-19-23(27-28-24(18)19)15-6-8-16(25)9-7-15/h3-12,14H,13H2,1-2H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
DHJWLASHFKCPSW-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
414.149204
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C24H19FN4O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
414.431663
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=C(C=C2C(=C1)C3=NN=C(C3=CN2CC4=CC=CC=N4)C5=CC=C(C=C5)F)OC
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=C(C=C2C(=C1)C3=NN=C(C3=CN2CC4=CC=CC=N4)C5=CC=C(C=C5)F)OC
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
62.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
414.149204
31
0
0
0
0
0
0
0
1
1