3-(4-fluorophenyl)-N-[[5-(furan-2-carbonyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-carboxamide

C21H16FN3O3S — CID 72717522

IUPAC3-(4-fluorophenyl)-N-[[5-(furan-2-carbonyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)NCc1ccc(C(=O)c2ccco2)s1
InChIInChI=1S/C21H16FN3O3S/c1-25-17(11-16(24-25)13-4-6-14(22)7-5-13)21(27)23-12-15-8-9-19(29-15)20(26)18-3-2-10-28-18/h2-11H,12H2,1H3,(H,23,27)
InChIKeyLSVFSBKDJVHTJR-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.04
Rot. Bonds6

About 3-(4-fluorophenyl)-N-[[5-(furan-2-carbonyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-carboxamide

3-(4-fluorophenyl)-N-[[5-(furan-2-carbonyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-carboxamide (PubChem CID 72717522) has the molecular formula C21H16FN3O3S and a molecular weight of 409.44 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[[5-(furan-2-carbonyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[[5-(furan-2-carbonyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-carboxamide
PubChem CID72717522
Molecular FormulaC21H16FN3O3S
Molecular Weight409.44 g/mol
Exact Mass409.09
IUPAC Name3-(4-fluorophenyl)-N-[[5-(furan-2-carbonyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)NCc1ccc(C(=O)c2ccco2)s1
InChIInChI=1S/C21H16FN3O3S/c1-25-17(11-16(24-25)13-4-6-14(22)7-5-13)21(27)23-12-15-8-9-19(29-15)20(26)18-3-2-10-28-18/h2-11H,12H2,1H3,(H,23,27)
InChIKeyLSVFSBKDJVHTJR-UHFFFAOYSA-N
XLogP4.04
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[[5-(furan-2-carbonyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[[5-(furan-2-carbonyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-carboxamide (CID 72717522) is 3-(4-fluorophenyl)-N-[[5-(furan-2-carbonyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[[5-(furan-2-carbonyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[[5-(furan-2-carbonyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-carboxamide is Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCc1ccc(C(=O)c2ccco2)s1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[[5-(furan-2-carbonyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is LSVFSBKDJVHTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O3S/c1-25-17(11-16(24-25)13-4-6-14(22)7-5-13)21(27)23-12-15-8-9-19(29-15)20(26)18-3-2-10-28-18/h2-11H,12H2,1H3,(H,23,27).
What are the key properties of 3-(4-fluorophenyl)-N-[[5-(furan-2-carbonyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-carboxamide?
3-(4-fluorophenyl)-N-[[5-(furan-2-carbonyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 409.44 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[[5-(furan-2-carbonyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 72717522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).