(3S,3aR)-2-(4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid

C24H23N3O2 — CID 46914741

IUPAC(3S,3aR)-2-(4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
SMILESN#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCC2)cc1
InChIInChI=1S/C24H23N3O2/c25-14-15-5-9-19(10-6-15)27-23(16-3-1-2-4-16)21-12-7-17-13-18(24(28)29)8-11-20(17)22(21)26-27/h5-6,8-11,13,16,21,23H,1-4,7,12H2,(H,28,29)/t21-,23-/m0/s1
InChIKeyMHNSKVYWFDVXHV-GMAHTHKFSA-N
MW385.47 g/mol
LogP4.60
Rot. Bonds3

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

(3S,3aR)-2-(4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid (PubChem CID 46914741) has the molecular formula C24H23N3O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is (3S,3aR)-2-(4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid.

Molecular Properties

Compound Name(3S,3aR)-2-(4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
PubChem CID46914741
Molecular FormulaC24H23N3O2
Molecular Weight385.47 g/mol
Exact Mass385.18
IUPAC Name(3S,3aR)-2-(4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
SMILESN#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCC2)cc1
InChIInChI=1S/C24H23N3O2/c25-14-15-5-9-19(10-6-15)27-23(16-3-1-2-4-16)21-12-7-17-13-18(24(28)29)8-11-20(17)22(21)26-27/h5-6,8-11,13,16,21,23H,1-4,7,12H2,(H,28,29)/t21-,23-/m0/s1
InChIKeyMHNSKVYWFDVXHV-GMAHTHKFSA-N
XLogP4.60
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,3aR)-2-(4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid with MolForge

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Related Compounds

Pf-03882845
CID 46871935
(3s,3As)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydro-2h-benzo[g]indazole-7-carboxylic acid
CID 46914584
(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-cyano-3-methylphenyl)-3-cyclopentyl-3,3a,4,5-tetrahydro-2H-benzo[g]indazole-7-carboxylic acid
CID 46914742
(3S,3aR)-2-(4-cyano-3-methoxyphenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
CID 46914743
4-[(Z)-[1-(4-cyanophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]benzoic acid
CID 49870840
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
(3S,3aR)-2-[4-cyano-3-(methoxymethyl)phenyl]-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
CID 46914744

Frequently Asked Questions

What is the IUPAC name of (3S,3aR)-2-(4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
The IUPAC name of (3S,3aR)-2-(4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid (CID 46914741) is (3S,3aR)-2-(4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid.
What is the SMILES notation for (3S,3aR)-2-(4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
The canonical SMILES for (3S,3aR)-2-(4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid is N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCC2)cc1.
What is the InChIKey of (3S,3aR)-2-(4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
The InChIKey is MHNSKVYWFDVXHV-GMAHTHKFSA-N. The full InChI is InChI=1S/C24H23N3O2/c25-14-15-5-9-19(10-6-15)27-23(16-3-1-2-4-16)21-12-7-17-13-18(24(28)29)8-11-20(17)22(21)26-27/h5-6,8-11,13,16,21,23H,1-4,7,12H2,(H,28,29)/t21-,23-/m0/s1.
What are the key properties of (3S,3aR)-2-(4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
(3S,3aR)-2-(4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid has a molecular weight of 385.47 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR)-2-(4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid is sourced from PubChem (CID 46914741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).