3-(4-fluorophenyl)-1-methyl-N-[(5-thiophen-2-yl-3-pyridinyl)methyl]pyrazole-5-carboxamide

C21H17FN4OS — CID 91630614

IUPAC3-(4-fluorophenyl)-1-methyl-N-[(5-thiophen-2-yl-3-pyridinyl)methyl]pyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)NCc1cncc(-c2cccs2)c1
InChIInChI=1S/C21H17FN4OS/c1-26-19(10-18(25-26)15-4-6-17(22)7-5-15)21(27)24-12-14-9-16(13-23-11-14)20-3-2-8-28-20/h2-11,13H,12H2,1H3,(H,24,27)
InChIKeyVTULGCCSCDSXJK-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.28
Rot. Bonds5

About 3-(4-fluorophenyl)-1-methyl-N-[(5-thiophen-2-yl-3-pyridinyl)methyl]pyrazole-5-carboxamide

3-(4-fluorophenyl)-1-methyl-N-[(5-thiophen-2-yl-3-pyridinyl)methyl]pyrazole-5-carboxamide (PubChem CID 91630614) has the molecular formula C21H17FN4OS and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-methyl-N-[(5-thiophen-2-yl-3-pyridinyl)methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-methyl-N-[(5-thiophen-2-yl-3-pyridinyl)methyl]pyrazole-5-carboxamide
PubChem CID91630614
Molecular FormulaC21H17FN4OS
Molecular Weight392.46 g/mol
Exact Mass392.11
IUPAC Name3-(4-fluorophenyl)-1-methyl-N-[(5-thiophen-2-yl-3-pyridinyl)methyl]pyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)NCc1cncc(-c2cccs2)c1
InChIInChI=1S/C21H17FN4OS/c1-26-19(10-18(25-26)15-4-6-17(22)7-5-15)21(27)24-12-14-9-16(13-23-11-14)20-3-2-8-28-20/h2-11,13H,12H2,1H3,(H,24,27)
InChIKeyVTULGCCSCDSXJK-UHFFFAOYSA-N
XLogP4.28
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-methyl-N-[(5-thiophen-2-yl-3-pyridinyl)methyl]pyrazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-1-methyl-N-[(5-thiophen-2-yl-3-pyridinyl)methyl]pyrazole-5-carboxamide (CID 91630614) is 3-(4-fluorophenyl)-1-methyl-N-[(5-thiophen-2-yl-3-pyridinyl)methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-1-methyl-N-[(5-thiophen-2-yl-3-pyridinyl)methyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-1-methyl-N-[(5-thiophen-2-yl-3-pyridinyl)methyl]pyrazole-5-carboxamide is Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCc1cncc(-c2cccs2)c1.
What is the InChIKey of 3-(4-fluorophenyl)-1-methyl-N-[(5-thiophen-2-yl-3-pyridinyl)methyl]pyrazole-5-carboxamide?
The InChIKey is VTULGCCSCDSXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4OS/c1-26-19(10-18(25-26)15-4-6-17(22)7-5-15)21(27)24-12-14-9-16(13-23-11-14)20-3-2-8-28-20/h2-11,13H,12H2,1H3,(H,24,27).
What are the key properties of 3-(4-fluorophenyl)-1-methyl-N-[(5-thiophen-2-yl-3-pyridinyl)methyl]pyrazole-5-carboxamide?
3-(4-fluorophenyl)-1-methyl-N-[(5-thiophen-2-yl-3-pyridinyl)methyl]pyrazole-5-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-methyl-N-[(5-thiophen-2-yl-3-pyridinyl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 91630614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).