1-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C16H14F3N5OS — CID 78902144

IUPAC1-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(Sc3nccn3C)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C16H14F3N5OS/c1-23-8-7-20-15(23)26-11-5-3-10(4-6-11)21-14(25)12-9-24(2)22-13(12)16(17,18)19/h3-9H,1-2H3,(H,21,25)
InChIKeyCLWIISUXZMMRQF-UHFFFAOYSA-N
MW381.38 g/mol
LogP3.58
Rot. Bonds4

About 1-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

1-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 78902144) has the molecular formula C16H14F3N5OS and a molecular weight of 381.38 g/mol. Its IUPAC name is 1-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID78902144
Molecular FormulaC16H14F3N5OS
Molecular Weight381.38 g/mol
Exact Mass381.09
IUPAC Name1-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(Sc3nccn3C)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C16H14F3N5OS/c1-23-8-7-20-15(23)26-11-5-3-10(4-6-11)21-14(25)12-9-24(2)22-13(12)16(17,18)19/h3-9H,1-2H3,(H,21,25)
InChIKeyCLWIISUXZMMRQF-UHFFFAOYSA-N
XLogP3.58
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 78902144) is 1-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccc(Sc3nccn3C)cc2)c(C(F)(F)F)n1.
What is the InChIKey of 1-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is CLWIISUXZMMRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5OS/c1-23-8-7-20-15(23)26-11-5-3-10(4-6-11)21-14(25)12-9-24(2)22-13(12)16(17,18)19/h3-9H,1-2H3,(H,21,25).
What are the key properties of 1-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
1-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 381.38 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 78902144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).