4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid

C31H37ClN2O3 — CID 53390610

IUPAC4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1OCC(c1c2c(nn1-c1ccc(Cl)cc1)CCCCC2)C1CCCCC1
InChIInChI=1S/C31H37ClN2O3/c1-20-17-23(31(35)36)18-21(2)30(20)37-19-27(22-9-5-3-6-10-22)29-26-11-7-4-8-12-28(26)33-34(29)25-15-13-24(32)14-16-25/h13-18,22,27H,3-12,19H2,1-2H3,(H,35,36)
InChIKeyFSYWSCXZVDQCBK-UHFFFAOYSA-N
MW521.10 g/mol
LogP7.85
Rot. Bonds7

About 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid

4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid (PubChem CID 53390610) has the molecular formula C31H37ClN2O3 and a molecular weight of 521.10 g/mol. Its IUPAC name is 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid
PubChem CID53390610
Molecular FormulaC31H37ClN2O3
Molecular Weight521.10 g/mol
Exact Mass520.25
IUPAC Name4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1OCC(c1c2c(nn1-c1ccc(Cl)cc1)CCCCC2)C1CCCCC1
InChIInChI=1S/C31H37ClN2O3/c1-20-17-23(31(35)36)18-21(2)30(20)37-19-27(22-9-5-3-6-10-22)29-26-11-7-4-8-12-28(26)33-34(29)25-15-13-24(32)14-16-25/h13-18,22,27H,3-12,19H2,1-2H3,(H,35,36)
InChIKeyFSYWSCXZVDQCBK-UHFFFAOYSA-N
XLogP7.85
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.10
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid?
The IUPAC name of 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid (CID 53390610) is 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid?
The canonical SMILES for 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(C)c1OCC(c1c2c(nn1-c1ccc(Cl)cc1)CCCCC2)C1CCCCC1.
What is the InChIKey of 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid?
The InChIKey is FSYWSCXZVDQCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN2O3/c1-20-17-23(31(35)36)18-21(2)30(20)37-19-27(22-9-5-3-6-10-22)29-26-11-7-4-8-12-28(26)33-34(29)25-15-13-24(32)14-16-25/h13-18,22,27H,3-12,19H2,1-2H3,(H,35,36).
What are the key properties of 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid?
4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid has a molecular weight of 521.10 g/mol, XLogP of 7.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl]-2-cyclohexylethoxy]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 53390610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).