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

C24H20F3N5OS — CID 55607923

IUPAC5-cyclopropyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCn1ccnc1Sc1ccc(NC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C2CC2)cc1
InChIInChI=1S/C24H20F3N5OS/c1-31-12-11-28-23(31)34-19-9-7-17(8-10-19)30-22(33)20-14-29-32(21(20)15-5-6-15)18-4-2-3-16(13-18)24(25,26)27/h2-4,7-15H,5-6H2,1H3,(H,30,33)
InChIKeyHYQOOAVIKBHADC-UHFFFAOYSA-N
MW483.52 g/mol
LogP5.91
Rot. Bonds6

About 5-cyclopropyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

5-cyclopropyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 55607923) has the molecular formula C24H20F3N5OS and a molecular weight of 483.52 g/mol. Its IUPAC name is 5-cyclopropyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
PubChem CID55607923
Molecular FormulaC24H20F3N5OS
Molecular Weight483.52 g/mol
Exact Mass483.13
IUPAC Name5-cyclopropyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCn1ccnc1Sc1ccc(NC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C2CC2)cc1
InChIInChI=1S/C24H20F3N5OS/c1-31-12-11-28-23(31)34-19-9-7-17(8-10-19)30-22(33)20-14-29-32(21(20)15-5-6-15)18-4-2-3-16(13-18)24(25,26)27/h2-4,7-15H,5-6H2,1H3,(H,30,33)
InChIKeyHYQOOAVIKBHADC-UHFFFAOYSA-N
XLogP5.91
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (CID 55607923) is 5-cyclopropyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is Cn1ccnc1Sc1ccc(NC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C2CC2)cc1.
What is the InChIKey of 5-cyclopropyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is HYQOOAVIKBHADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5OS/c1-31-12-11-28-23(31)34-19-9-7-17(8-10-19)30-22(33)20-14-29-32(21(20)15-5-6-15)18-4-2-3-16(13-18)24(25,26)27/h2-4,7-15H,5-6H2,1H3,(H,30,33).
What are the key properties of 5-cyclopropyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
5-cyclopropyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 483.52 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55607923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).