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

C23H20ClN3O2 — CID 46914588

IUPAC(3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
SMILESN#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCC2)cc1Cl
InChIInChI=1S/C23H20ClN3O2/c24-20-11-17(7-4-16(20)12-25)27-22(13-2-1-3-13)19-9-5-14-10-15(23(28)29)6-8-18(14)21(19)26-27/h4,6-8,10-11,13,19,22H,1-3,5,9H2,(H,28,29)/t19-,22-/m0/s1
InChIKeyCRYDENMXDBTLTA-UGKGYDQZSA-N
MW405.89 g/mol
LogP4.87
Rot. Bonds3

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

(3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid (PubChem CID 46914588) has the molecular formula C23H20ClN3O2 and a molecular weight of 405.89 g/mol. Its IUPAC name is (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid.

Molecular Properties

Compound Name(3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
PubChem CID46914588
Molecular FormulaC23H20ClN3O2
Molecular Weight405.89 g/mol
Exact Mass405.12
IUPAC Name(3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
SMILESN#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCC2)cc1Cl
InChIInChI=1S/C23H20ClN3O2/c24-20-11-17(7-4-16(20)12-25)27-22(13-2-1-3-13)19-9-5-14-10-15(23(28)29)6-8-18(14)21(19)26-27/h4,6-8,10-11,13,19,22H,1-3,5,9H2,(H,28,29)/t19-,22-/m0/s1
InChIKeyCRYDENMXDBTLTA-UGKGYDQZSA-N
XLogP4.87
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-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
{4-[(5R)-1-(3-Chloro-4-cyanophenyl)-5-cyclopentyl-4,5-dihydro-1H-pyrazol-3-yl]phenyl}acetic Acid
CID 46913892
(3S,3aR)-2-[4-cyano-3-(methoxymethyl)phenyl]-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
CID 46914744
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,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
The IUPAC name of (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid (CID 46914588) is (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid.
What is the SMILES notation for (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
The canonical SMILES for (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid is N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCC2)cc1Cl.
What is the InChIKey of (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
The InChIKey is CRYDENMXDBTLTA-UGKGYDQZSA-N. The full InChI is InChI=1S/C23H20ClN3O2/c24-20-11-17(7-4-16(20)12-25)27-22(13-2-1-3-13)19-9-5-14-10-15(23(28)29)6-8-18(14)21(19)26-27/h4,6-8,10-11,13,19,22H,1-3,5,9H2,(H,28,29)/t19-,22-/m0/s1.
What are the key properties of (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
(3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid has a molecular weight of 405.89 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclobutyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid is sourced from PubChem (CID 46914588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).