5-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide

C21H17F3N6OS — CID 55509311

IUPAC5-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Sc3nccn3C)cc2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H17F3N6OS/c1-13-17(12-27-30(13)18-8-3-14(11-26-18)21(22,23)24)19(31)28-15-4-6-16(7-5-15)32-20-25-9-10-29(20)2/h3-12H,1-2H3,(H,28,31)
InChIKeyKUBSCHLIOZLHQP-UHFFFAOYSA-N
MW458.47 g/mol
LogP4.73
Rot. Bonds5

About 5-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide

5-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide (PubChem CID 55509311) has the molecular formula C21H17F3N6OS and a molecular weight of 458.47 g/mol. Its IUPAC name is 5-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
PubChem CID55509311
Molecular FormulaC21H17F3N6OS
Molecular Weight458.47 g/mol
Exact Mass458.11
IUPAC Name5-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Sc3nccn3C)cc2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H17F3N6OS/c1-13-17(12-27-30(13)18-8-3-14(11-26-18)21(22,23)24)19(31)28-15-4-6-16(7-5-15)32-20-25-9-10-29(20)2/h3-12H,1-2H3,(H,28,31)
InChIKeyKUBSCHLIOZLHQP-UHFFFAOYSA-N
XLogP4.73
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The IUPAC name of 5-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide (CID 55509311) is 5-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(Sc3nccn3C)cc2)cnn1-c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 5-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The InChIKey is KUBSCHLIOZLHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6OS/c1-13-17(12-27-30(13)18-8-3-14(11-26-18)21(22,23)24)19(31)28-15-4-6-16(7-5-15)32-20-25-9-10-29(20)2/h3-12H,1-2H3,(H,28,31).
What are the key properties of 5-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
5-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide has a molecular weight of 458.47 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55509311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).