1-[(5-chlorothiophen-2-yl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole

C20H14ClF3N2O2S3 — CID 59633266

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3Cc3ccc(Cl)s3)s2)c1
InChIInChI=1S/C20H14ClF3N2O2S3/c1-31(27,28)14-4-2-3-12(9-14)16-6-7-17(30-16)15-10-18(20(22,23)24)25-26(15)11-13-5-8-19(21)29-13/h2-10H,11H2,1H3
InChIKeySMCQLHCIBSDKEP-UHFFFAOYSA-N
MW502.99 g/mol
LogP6.46
Rot. Bonds5

About 1-[(5-chlorothiophen-2-yl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole

1-[(5-chlorothiophen-2-yl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole (PubChem CID 59633266) has the molecular formula C20H14ClF3N2O2S3 and a molecular weight of 502.99 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
PubChem CID59633266
Molecular FormulaC20H14ClF3N2O2S3
Molecular Weight502.99 g/mol
Exact Mass501.99
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3Cc3ccc(Cl)s3)s2)c1
InChIInChI=1S/C20H14ClF3N2O2S3/c1-31(27,28)14-4-2-3-12(9-14)16-6-7-17(30-16)15-10-18(20(22,23)24)25-26(15)11-13-5-8-19(21)29-13/h2-10H,11H2,1H3
InChIKeySMCQLHCIBSDKEP-UHFFFAOYSA-N
XLogP6.46
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.99
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole (CID 59633266) is 1-[(5-chlorothiophen-2-yl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole is CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3Cc3ccc(Cl)s3)s2)c1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
The InChIKey is SMCQLHCIBSDKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N2O2S3/c1-31(27,28)14-4-2-3-12(9-14)16-6-7-17(30-16)15-10-18(20(22,23)24)25-26(15)11-13-5-8-19(21)29-13/h2-10H,11H2,1H3.
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
1-[(5-chlorothiophen-2-yl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole has a molecular weight of 502.99 g/mol, XLogP of 6.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 59633266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).