1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-yl-N-(2-thiophen-2-ylethyl)pyrazole-4-carboxamide

C21H19FN4OS — CID 20915488

IUPAC1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-yl-N-(2-thiophen-2-ylethyl)pyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(-n2cccc2)c1C(=O)NCCc1cccs1
InChIInChI=1S/C21H19FN4OS/c1-15-19(20(27)23-11-10-18-5-4-14-28-18)21(25-12-2-3-13-25)26(24-15)17-8-6-16(22)7-9-17/h2-9,12-14H,10-11H2,1H3,(H,23,27)
InChIKeyTYTYAIARUPGJKT-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.14
Rot. Bonds6

About 1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-yl-N-(2-thiophen-2-ylethyl)pyrazole-4-carboxamide

1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-yl-N-(2-thiophen-2-ylethyl)pyrazole-4-carboxamide (PubChem CID 20915488) has the molecular formula C21H19FN4OS and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-yl-N-(2-thiophen-2-ylethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-yl-N-(2-thiophen-2-ylethyl)pyrazole-4-carboxamide
PubChem CID20915488
Molecular FormulaC21H19FN4OS
Molecular Weight394.48 g/mol
Exact Mass394.13
IUPAC Name1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-yl-N-(2-thiophen-2-ylethyl)pyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(-n2cccc2)c1C(=O)NCCc1cccs1
InChIInChI=1S/C21H19FN4OS/c1-15-19(20(27)23-11-10-18-5-4-14-28-18)21(25-12-2-3-13-25)26(24-15)17-8-6-16(22)7-9-17/h2-9,12-14H,10-11H2,1H3,(H,23,27)
InChIKeyTYTYAIARUPGJKT-UHFFFAOYSA-N
XLogP4.14
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-yl-N-(2-thiophen-2-ylethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-yl-N-(2-thiophen-2-ylethyl)pyrazole-4-carboxamide (CID 20915488) is 1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-yl-N-(2-thiophen-2-ylethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-yl-N-(2-thiophen-2-ylethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-yl-N-(2-thiophen-2-ylethyl)pyrazole-4-carboxamide is Cc1nn(-c2ccc(F)cc2)c(-n2cccc2)c1C(=O)NCCc1cccs1.
What is the InChIKey of 1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-yl-N-(2-thiophen-2-ylethyl)pyrazole-4-carboxamide?
The InChIKey is TYTYAIARUPGJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4OS/c1-15-19(20(27)23-11-10-18-5-4-14-28-18)21(25-12-2-3-13-25)26(24-15)17-8-6-16(22)7-9-17/h2-9,12-14H,10-11H2,1H3,(H,23,27).
What are the key properties of 1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-yl-N-(2-thiophen-2-ylethyl)pyrazole-4-carboxamide?
1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-yl-N-(2-thiophen-2-ylethyl)pyrazole-4-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-yl-N-(2-thiophen-2-ylethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 20915488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).