5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-propan-2-ylsulfonylthiophen-3-yl)thiophene-2-carboxamide

C17H16F3N3O3S3 — CID 2821032

IUPAC5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-propan-2-ylsulfonylthiophen-3-yl)thiophene-2-carboxamide
SMILESCC(C)S(=O)(=O)c1cscc1NC(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1
InChIInChI=1S/C17H16F3N3O3S3/c1-9(2)29(25,26)14-8-27-7-10(14)21-16(24)13-5-4-12(28-13)11-6-15(17(18,19)20)22-23(11)3/h4-9H,1-3H3,(H,21,24)
InChIKeyISCKMTRYKMTLMO-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.66
Rot. Bonds5

About 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-propan-2-ylsulfonylthiophen-3-yl)thiophene-2-carboxamide

5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-propan-2-ylsulfonylthiophen-3-yl)thiophene-2-carboxamide (PubChem CID 2821032) has the molecular formula C17H16F3N3O3S3 and a molecular weight of 463.53 g/mol. Its IUPAC name is 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-propan-2-ylsulfonylthiophen-3-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-propan-2-ylsulfonylthiophen-3-yl)thiophene-2-carboxamide
PubChem CID2821032
Molecular FormulaC17H16F3N3O3S3
Molecular Weight463.53 g/mol
Exact Mass463.03
IUPAC Name5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-propan-2-ylsulfonylthiophen-3-yl)thiophene-2-carboxamide
SMILESCC(C)S(=O)(=O)c1cscc1NC(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1
InChIInChI=1S/C17H16F3N3O3S3/c1-9(2)29(25,26)14-8-27-7-10(14)21-16(24)13-5-4-12(28-13)11-6-15(17(18,19)20)22-23(11)3/h4-9H,1-3H3,(H,21,24)
InChIKeyISCKMTRYKMTLMO-UHFFFAOYSA-N
XLogP4.66
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-propan-2-ylsulfonylthiophen-3-yl)thiophene-2-carboxamide?
The IUPAC name of 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-propan-2-ylsulfonylthiophen-3-yl)thiophene-2-carboxamide (CID 2821032) is 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-propan-2-ylsulfonylthiophen-3-yl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-propan-2-ylsulfonylthiophen-3-yl)thiophene-2-carboxamide?
The canonical SMILES for 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-propan-2-ylsulfonylthiophen-3-yl)thiophene-2-carboxamide is CC(C)S(=O)(=O)c1cscc1NC(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1.
What is the InChIKey of 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-propan-2-ylsulfonylthiophen-3-yl)thiophene-2-carboxamide?
The InChIKey is ISCKMTRYKMTLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3S3/c1-9(2)29(25,26)14-8-27-7-10(14)21-16(24)13-5-4-12(28-13)11-6-15(17(18,19)20)22-23(11)3/h4-9H,1-3H3,(H,21,24).
What are the key properties of 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-propan-2-ylsulfonylthiophen-3-yl)thiophene-2-carboxamide?
5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-propan-2-ylsulfonylthiophen-3-yl)thiophene-2-carboxamide has a molecular weight of 463.53 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-propan-2-ylsulfonylthiophen-3-yl)thiophene-2-carboxamide is sourced from PubChem (CID 2821032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).