1-benzyl-N-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide

C18H16FN3O — CID 17407199

IUPAC1-benzyl-N-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C18H16FN3O/c19-17-8-6-14(7-9-17)10-20-18(23)16-11-21-22(13-16)12-15-4-2-1-3-5-15/h1-9,11,13H,10,12H2,(H,20,23)
InChIKeyRCOPJVQUTMVQGL-UHFFFAOYSA-N
MW309.34 g/mol
LogP3.00
Rot. Bonds5

About 1-benzyl-N-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide

1-benzyl-N-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide (PubChem CID 17407199) has the molecular formula C18H16FN3O and a molecular weight of 309.34 g/mol. Its IUPAC name is 1-benzyl-N-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide
PubChem CID17407199
Molecular FormulaC18H16FN3O
Molecular Weight309.34 g/mol
Exact Mass309.13
IUPAC Name1-benzyl-N-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C18H16FN3O/c19-17-8-6-14(7-9-17)10-20-18(23)16-11-21-22(13-16)12-15-4-2-1-3-5-15/h1-9,11,13H,10,12H2,(H,20,23)
InChIKeyRCOPJVQUTMVQGL-UHFFFAOYSA-N
XLogP3.00
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide (CID 17407199) is 1-benzyl-N-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide is O=C(NCc1ccc(F)cc1)c1cnn(Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-N-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide?
The InChIKey is RCOPJVQUTMVQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O/c19-17-8-6-14(7-9-17)10-20-18(23)16-11-21-22(13-16)12-15-4-2-1-3-5-15/h1-9,11,13H,10,12H2,(H,20,23).
What are the key properties of 1-benzyl-N-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide?
1-benzyl-N-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 309.34 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 17407199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).