3-(5-chlorothiophen-2-yl)-N-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide

C20H13ClFN3OS — CID 1288527

IUPAC3-(5-chlorothiophen-2-yl)-N-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)s1
InChIInChI=1S/C20H13ClFN3OS/c21-18-11-10-17(27-18)19-16(12-25(24-19)15-4-2-1-3-5-15)20(26)23-14-8-6-13(22)7-9-14/h1-12H,(H,23,26)
InChIKeyJDIKEEIFVIKJLC-UHFFFAOYSA-N
MW397.86 g/mol
LogP5.65
Rot. Bonds4

About 3-(5-chlorothiophen-2-yl)-N-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide

3-(5-chlorothiophen-2-yl)-N-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 1288527) has the molecular formula C20H13ClFN3OS and a molecular weight of 397.86 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-N-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-N-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID1288527
Molecular FormulaC20H13ClFN3OS
Molecular Weight397.86 g/mol
Exact Mass397.05
IUPAC Name3-(5-chlorothiophen-2-yl)-N-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)s1
InChIInChI=1S/C20H13ClFN3OS/c21-18-11-10-17(27-18)19-16(12-25(24-19)15-4-2-1-3-5-15)20(26)23-14-8-6-13(22)7-9-14/h1-12H,(H,23,26)
InChIKeyJDIKEEIFVIKJLC-UHFFFAOYSA-N
XLogP5.65
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.86
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-N-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-N-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide (CID 1288527) is 3-(5-chlorothiophen-2-yl)-N-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-N-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-N-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide is O=C(Nc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)s1.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-N-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is JDIKEEIFVIKJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN3OS/c21-18-11-10-17(27-18)19-16(12-25(24-19)15-4-2-1-3-5-15)20(26)23-14-8-6-13(22)7-9-14/h1-12H,(H,23,26).
What are the key properties of 3-(5-chlorothiophen-2-yl)-N-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide?
3-(5-chlorothiophen-2-yl)-N-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 397.86 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-N-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 1288527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).