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

C23H21F3N6OS — CID 55668545

IUPACN-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCC(C)c1c(C(=O)Nc2ccc(Sc3nccn3C)cc2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C23H21F3N6OS/c1-14(2)20-18(13-29-32(20)19-9-4-15(12-28-19)23(24,25)26)21(33)30-16-5-7-17(8-6-16)34-22-27-10-11-31(22)3/h4-14H,1-3H3,(H,30,33)
InChIKeyDUNPEYDFLYMFAS-UHFFFAOYSA-N
MW486.52 g/mol
LogP5.55
Rot. Bonds6

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

N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide (PubChem CID 55668545) has the molecular formula C23H21F3N6OS and a molecular weight of 486.52 g/mol. Its IUPAC name is N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
PubChem CID55668545
Molecular FormulaC23H21F3N6OS
Molecular Weight486.52 g/mol
Exact Mass486.14
IUPAC NameN-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCC(C)c1c(C(=O)Nc2ccc(Sc3nccn3C)cc2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C23H21F3N6OS/c1-14(2)20-18(13-29-32(20)19-9-4-15(12-28-19)23(24,25)26)21(33)30-16-5-7-17(8-6-16)34-22-27-10-11-31(22)3/h4-14H,1-3H3,(H,30,33)
InChIKeyDUNPEYDFLYMFAS-UHFFFAOYSA-N
XLogP5.55
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The IUPAC name of N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide (CID 55668545) is N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide is CC(C)c1c(C(=O)Nc2ccc(Sc3nccn3C)cc2)cnn1-c1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The InChIKey is DUNPEYDFLYMFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6OS/c1-14(2)20-18(13-29-32(20)19-9-4-15(12-28-19)23(24,25)26)21(33)30-16-5-7-17(8-6-16)34-22-27-10-11-31(22)3/h4-14H,1-3H3,(H,30,33).
What are the key properties of N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide has a molecular weight of 486.52 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55668545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).