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

C32H30ClN3O3S2 — CID 59633220

IUPAC1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole
SMILESCOc1cccc(C2CCCN2Cc2cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)c1
InChIInChI=1S/C32H30ClN3O3S2/c1-39-25-10-5-8-22(18-25)28-14-7-17-35(28)21-24-20-30(36(34-24)29-13-4-3-12-27(29)33)32-16-15-31(40-32)23-9-6-11-26(19-23)41(2,37)38/h3-6,8-13,15-16,18-20,28H,7,14,17,21H2,1-2H3
InChIKeyOMPZRPYDTFAARP-UHFFFAOYSA-N
MW604.20 g/mol
LogP7.67
Rot. Bonds8

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

1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole (PubChem CID 59633220) has the molecular formula C32H30ClN3O3S2 and a molecular weight of 604.20 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole
PubChem CID59633220
Molecular FormulaC32H30ClN3O3S2
Molecular Weight604.20 g/mol
Exact Mass603.14
IUPAC Name1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole
SMILESCOc1cccc(C2CCCN2Cc2cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)c1
InChIInChI=1S/C32H30ClN3O3S2/c1-39-25-10-5-8-22(18-25)28-14-7-17-35(28)21-24-20-30(36(34-24)29-13-4-3-12-27(29)33)32-16-15-31(40-32)23-9-6-11-26(19-23)41(2,37)38/h3-6,8-13,15-16,18-20,28H,7,14,17,21H2,1-2H3
InChIKeyOMPZRPYDTFAARP-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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole?
The IUPAC name of 1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole (CID 59633220) is 1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole?
The canonical SMILES for 1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole is COc1cccc(C2CCCN2Cc2cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)c1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole?
The InChIKey is OMPZRPYDTFAARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN3O3S2/c1-39-25-10-5-8-22(18-25)28-14-7-17-35(28)21-24-20-30(36(34-24)29-13-4-3-12-27(29)33)32-16-15-31(40-32)23-9-6-11-26(19-23)41(2,37)38/h3-6,8-13,15-16,18-20,28H,7,14,17,21H2,1-2H3.
What are the key properties of 1-(2-chlorophenyl)-3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole?
1-(2-chlorophenyl)-3-[[2-(3-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-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole is sourced from PubChem (CID 59633220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).