(3S,3aS)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid

C25H17ClFN3O2 — CID 46914584

IUPAC(3S,3aS)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
SMILESN#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@H]3[C@H]2c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C25H17ClFN3O2/c26-22-12-19(8-3-17(22)13-28)30-24(14-1-6-18(27)7-2-14)21-10-4-15-11-16(25(31)32)5-9-20(15)23(21)29-30/h1-3,5-9,11-12,21,24H,4,10H2,(H,31,32)/t21-,24-/m1/s1
InChIKeyABRSQONXUKMPNK-ZJSXRUAMSA-N
MW445.88 g/mol
LogP5.58
Rot. Bonds3

About (3S,3aS)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid

(3S,3aS)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid (PubChem CID 46914584) has the molecular formula C25H17ClFN3O2 and a molecular weight of 445.88 g/mol. Its IUPAC name is (3S,3aS)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid.

Molecular Properties

Compound Name(3S,3aS)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
PubChem CID46914584
Molecular FormulaC25H17ClFN3O2
Molecular Weight445.88 g/mol
Exact Mass445.10
IUPAC Name(3S,3aS)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
SMILESN#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@H]3[C@H]2c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C25H17ClFN3O2/c26-22-12-19(8-3-17(22)13-28)30-24(14-1-6-18(27)7-2-14)21-10-4-15-11-16(25(31)32)5-9-20(15)23(21)29-30/h1-3,5-9,11-12,21,24H,4,10H2,(H,31,32)/t21-,24-/m1/s1
InChIKeyABRSQONXUKMPNK-ZJSXRUAMSA-N
XLogP5.58
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.88
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Pf-03882845
CID 46871935
(3R,3aR)-2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
CID 46914586
(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole-7-carboxylic acid
CID 46914587
(3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3a-methyl-3,3a,4,5-tetrahydro-2H-benzo[g]indazole-7-carboxylic acid
CID 46914737
(3S,3aR)-2-(4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
CID 46914741
(3S,3aR)-2-(4-cyano-3-methylphenyl)-3-cyclopentyl-3,3a,4,5-tetrahydro-2H-benzo[g]indazole-7-carboxylic acid
CID 46914742
4-[2-(3-Chloro-4-cyanophenyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]benzoic acid
CID 46913888
4-[(5R)-1-(3-Chloro-4-cyanophenyl)-5-cyclopentyl-4,5-dihydro-1H-pyrazol-3-yl]-2-fluorobenzoic Acid
CID 46913889
(3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
CID 46914588
4-[2-(4-Cyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
CID 46914884
4-[(3R)-2-(4-cyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
CID 46915045
4-[(5R)-1-(3-Chloro-4-cyanophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]benzoic Acid
CID 46915203

Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
The IUPAC name of (3S,3aS)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid (CID 46914584) is (3S,3aS)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid.
What is the SMILES notation for (3S,3aS)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
The canonical SMILES for (3S,3aS)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid is N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@H]3[C@H]2c2ccc(F)cc2)cc1Cl.
What is the InChIKey of (3S,3aS)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
The InChIKey is ABRSQONXUKMPNK-ZJSXRUAMSA-N. The full InChI is InChI=1S/C25H17ClFN3O2/c26-22-12-19(8-3-17(22)13-28)30-24(14-1-6-18(27)7-2-14)21-10-4-15-11-16(25(31)32)5-9-20(15)23(21)29-30/h1-3,5-9,11-12,21,24H,4,10H2,(H,31,32)/t21-,24-/m1/s1.
What are the key properties of (3S,3aS)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
(3S,3aS)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid has a molecular weight of 445.88 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid is sourced from PubChem (CID 46914584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).