N-[(E)-(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide

C11H9FN4O — CID 6870417

IUPACN-[(E)-(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1ccc(F)cc1)c1ccn[nH]1
InChIInChI=1S/C11H9FN4O/c12-9-3-1-8(2-4-9)7-14-16-11(17)10-5-6-13-15-10/h1-7H,(H,13,15)(H,16,17)/b14-7+
InChIKeyLGGZTPICDSRQMD-VGOFMYFVSA-N
MW232.22 g/mol
LogP1.31
Rot. Bonds3

About N-[(E)-(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide

N-[(E)-(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 6870417) has the molecular formula C11H9FN4O and a molecular weight of 232.22 g/mol. Its IUPAC name is N-[(E)-(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID6870417
Molecular FormulaC11H9FN4O
Molecular Weight232.22 g/mol
Exact Mass232.08
IUPAC NameN-[(E)-(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1ccc(F)cc1)c1ccn[nH]1
InChIInChI=1S/C11H9FN4O/c12-9-3-1-8(2-4-9)7-14-16-11(17)10-5-6-13-15-10/h1-7H,(H,13,15)(H,16,17)/b14-7+
InChIKeyLGGZTPICDSRQMD-VGOFMYFVSA-N
XLogP1.31
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[(E)-(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 6870417) is N-[(E)-(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide is O=C(N/N=C/c1ccc(F)cc1)c1ccn[nH]1.
What is the InChIKey of N-[(E)-(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is LGGZTPICDSRQMD-VGOFMYFVSA-N. The full InChI is InChI=1S/C11H9FN4O/c12-9-3-1-8(2-4-9)7-14-16-11(17)10-5-6-13-15-10/h1-7H,(H,13,15)(H,16,17)/b14-7+.
What are the key properties of N-[(E)-(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
N-[(E)-(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 232.22 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6870417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).