3-(4-fluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1H-pyrazole-5-carboxamide

C18H15FN4O3 — CID 145970598

IUPAC3-(4-fluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1H-pyrazole-5-carboxamide
SMILESC1=CC(=CC=C1CNC(=O)C2=CC(=NN2)C3=CC=C(C=C3)F)C(=O)NO
InChIInChI=1S/C18H15FN4O3/c19-14-7-5-12(6-8-14)15-9-16(22-21-15)18(25)20-10-11-1-3-13(4-2-11)17(24)23-26/h1-9,26H,10H2,(H,20,25)(H,21,22)(H,23,24)
InChIKeyPANMZVOPZWWAGR-UHFFFAOYSA-N
MW354.30 g/mol
LogP1.90
Rot. Bonds5

About 3-(4-fluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1H-pyrazole-5-carboxamide

3-(4-fluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1H-pyrazole-5-carboxamide (PubChem CID 145970598) has the molecular formula C18H15FN4O3 and a molecular weight of 354.30 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1H-pyrazole-5-carboxamide
PubChem CID145970598
Molecular FormulaC18H15FN4O3
Molecular Weight354.30 g/mol
Exact Mass354.11
IUPAC Name3-(4-fluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1H-pyrazole-5-carboxamide
SMILESC1=CC(=CC=C1CNC(=O)C2=CC(=NN2)C3=CC=C(C=C3)F)C(=O)NO
InChIInChI=1S/C18H15FN4O3/c19-14-7-5-12(6-8-14)15-9-16(22-21-15)18(25)20-10-11-1-3-13(4-2-11)17(24)23-26/h1-9,26H,10H2,(H,20,25)(H,21,22)(H,23,24)
InChIKeyPANMZVOPZWWAGR-UHFFFAOYSA-N
XLogP1.90
TPSA107.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity491

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1H-pyrazole-5-carboxamide (CID 145970598) is 3-(4-fluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1H-pyrazole-5-carboxamide is C1=CC(=CC=C1CNC(=O)C2=CC(=NN2)C3=CC=C(C=C3)F)C(=O)NO.
What is the InChIKey of 3-(4-fluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is PANMZVOPZWWAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O3/c19-14-7-5-12(6-8-14)15-9-16(22-21-15)18(25)20-10-11-1-3-13(4-2-11)17(24)23-26/h1-9,26H,10H2,(H,20,25)(H,21,22)(H,23,24).
What are the key properties of 3-(4-fluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1H-pyrazole-5-carboxamide?
3-(4-fluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 354.30 g/mol, XLogP of 1.90, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 145970598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).