1-(2-chlorophenyl)-3-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole

C32H30ClN3O3S2 — CID 59632360

IUPAC1-(2-chlorophenyl)-3-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole
SMILESCOc1ccc(C2CCCN2Cc2cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C32H30ClN3O3S2/c1-39-25-14-12-22(13-15-25)28-11-6-18-35(28)21-24-20-30(36(34-24)29-10-4-3-9-27(29)33)32-17-16-31(40-32)23-7-5-8-26(19-23)41(2,37)38/h3-5,7-10,12-17,19-20,28H,6,11,18,21H2,1-2H3
InChIKeyISHPRWPSMDTBHN-UHFFFAOYSA-N
MW604.20 g/mol
LogP7.67
Rot. Bonds8

About 1-(2-chlorophenyl)-3-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole

1-(2-chlorophenyl)-3-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole (PubChem CID 59632360) has the molecular formula C32H30ClN3O3S2 and a molecular weight of 604.20 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole
PubChem CID59632360
Molecular FormulaC32H30ClN3O3S2
Molecular Weight604.20 g/mol
Exact Mass603.14
IUPAC Name1-(2-chlorophenyl)-3-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole
SMILESCOc1ccc(C2CCCN2Cc2cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C32H30ClN3O3S2/c1-39-25-14-12-22(13-15-25)28-11-6-18-35(28)21-24-20-30(36(34-24)29-10-4-3-9-27(29)33)32-17-16-31(40-32)23-7-5-8-26(19-23)41(2,37)38/h3-5,7-10,12-17,19-20,28H,6,11,18,21H2,1-2H3
InChIKeyISHPRWPSMDTBHN-UHFFFAOYSA-N
XLogP7.67
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.20
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(2-chlorophenyl)-3-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole 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 1-(2-chlorophenyl)-3-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole?
The IUPAC name of 1-(2-chlorophenyl)-3-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole (CID 59632360) is 1-(2-chlorophenyl)-3-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole?
The canonical SMILES for 1-(2-chlorophenyl)-3-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole is COc1ccc(C2CCCN2Cc2cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)cc1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole?
The InChIKey is ISHPRWPSMDTBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN3O3S2/c1-39-25-14-12-22(13-15-25)28-11-6-18-35(28)21-24-20-30(36(34-24)29-10-4-3-9-27(29)33)32-17-16-31(40-32)23-7-5-8-26(19-23)41(2,37)38/h3-5,7-10,12-17,19-20,28H,6,11,18,21H2,1-2H3.
What are the key properties of 1-(2-chlorophenyl)-3-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole?
1-(2-chlorophenyl)-3-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole has a molecular weight of 604.20 g/mol, XLogP of 7.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole is sourced from PubChem (CID 59632360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).