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

C16H11ClF3N3OS — CID 2819876

IUPACN-(4-chlorophenyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide
SMILESCn1nc(-c2ccc(C(=O)Nc3ccc(Cl)cc3)s2)cc1C(F)(F)F
InChIInChI=1S/C16H11ClF3N3OS/c1-23-14(16(18,19)20)8-11(22-23)12-6-7-13(25-12)15(24)21-10-4-2-9(17)3-5-10/h2-8H,1H3,(H,21,24)
InChIKeyXWJGMXNVUNXVFA-UHFFFAOYSA-N
MW385.80 g/mol
LogP5.07
Rot. Bonds3

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

N-(4-chlorophenyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide (PubChem CID 2819876) has the molecular formula C16H11ClF3N3OS and a molecular weight of 385.80 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide
PubChem CID2819876
Molecular FormulaC16H11ClF3N3OS
Molecular Weight385.80 g/mol
Exact Mass385.03
IUPAC NameN-(4-chlorophenyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide
SMILESCn1nc(-c2ccc(C(=O)Nc3ccc(Cl)cc3)s2)cc1C(F)(F)F
InChIInChI=1S/C16H11ClF3N3OS/c1-23-14(16(18,19)20)8-11(22-23)12-6-7-13(25-12)15(24)21-10-4-2-9(17)3-5-10/h2-8H,1H3,(H,21,24)
InChIKeyXWJGMXNVUNXVFA-UHFFFAOYSA-N
XLogP5.07
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.80
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide (CID 2819876) is N-(4-chlorophenyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide is Cn1nc(-c2ccc(C(=O)Nc3ccc(Cl)cc3)s2)cc1C(F)(F)F.
What is the InChIKey of N-(4-chlorophenyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide?
The InChIKey is XWJGMXNVUNXVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3OS/c1-23-14(16(18,19)20)8-11(22-23)12-6-7-13(25-12)15(24)21-10-4-2-9(17)3-5-10/h2-8H,1H3,(H,21,24).
What are the key properties of N-(4-chlorophenyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide?
N-(4-chlorophenyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide has a molecular weight of 385.80 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 2819876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).