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

C13H14FN3O — CID 1225887

IUPAC1-ethyl-N-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide
SMILESCCn1cc(C(=O)NCc2ccc(F)cc2)cn1
InChIInChI=1S/C13H14FN3O/c1-2-17-9-11(8-16-17)13(18)15-7-10-3-5-12(14)6-4-10/h3-6,8-9H,2,7H2,1H3,(H,15,18)
InChIKeyJRTRCSIVSIKKCQ-UHFFFAOYSA-N
MW247.27 g/mol
LogP1.97
Rot. Bonds4

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

1-ethyl-N-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide (PubChem CID 1225887) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 1-ethyl-N-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide
PubChem CID1225887
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name1-ethyl-N-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide
SMILESCCn1cc(C(=O)NCc2ccc(F)cc2)cn1
InChIInChI=1S/C13H14FN3O/c1-2-17-9-11(8-16-17)13(18)15-7-10-3-5-12(14)6-4-10/h3-6,8-9H,2,7H2,1H3,(H,15,18)
InChIKeyJRTRCSIVSIKKCQ-UHFFFAOYSA-N
XLogP1.97
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-ethyl-N-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide (CID 1225887) is 1-ethyl-N-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-ethyl-N-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide is CCn1cc(C(=O)NCc2ccc(F)cc2)cn1.
What is the InChIKey of 1-ethyl-N-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide?
The InChIKey is JRTRCSIVSIKKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c1-2-17-9-11(8-16-17)13(18)15-7-10-3-5-12(14)6-4-10/h3-6,8-9H,2,7H2,1H3,(H,15,18).
What are the key properties of 1-ethyl-N-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide?
1-ethyl-N-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 247.27 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 1225887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).