N-[(E)-(3-fluorophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide

C17H13FN4O — CID 6890964

IUPACN-[(E)-(3-fluorophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C17H13FN4O/c18-14-8-4-5-12(9-14)11-19-22-17(23)16-10-15(20-21-16)13-6-2-1-3-7-13/h1-11H,(H,20,21)(H,22,23)/b19-11+
InChIKeyCVYVIZQFDMJQAS-YBFXNURJSA-N
MW308.32 g/mol
LogP2.98
Rot. Bonds4

About N-[(E)-(3-fluorophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide

N-[(E)-(3-fluorophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 6890964) has the molecular formula C17H13FN4O and a molecular weight of 308.32 g/mol. Its IUPAC name is N-[(E)-(3-fluorophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-fluorophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
PubChem CID6890964
Molecular FormulaC17H13FN4O
Molecular Weight308.32 g/mol
Exact Mass308.11
IUPAC NameN-[(E)-(3-fluorophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C17H13FN4O/c18-14-8-4-5-12(9-14)11-19-22-17(23)16-10-15(20-21-16)13-6-2-1-3-7-13/h1-11H,(H,20,21)(H,22,23)/b19-11+
InChIKeyCVYVIZQFDMJQAS-YBFXNURJSA-N
XLogP2.98
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 52.98
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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Related Compounds

N-[(E)-(4-fluorophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 6867328
3-(4-fluorophenyl)-N-[(3-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 761754
3-(3,4-dimethoxyphenyl)-N-[(3-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 2046118
N-[(4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 760671
N-[(E)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 6897161
N-[(Z)-benzylideneamino]-3-(4-ethylphenyl)-1H-pyrazole-5-carboxamide
CID 5402992
3-(4-fluorophenyl)-N-(pyridin-4-ylmethylideneamino)-1H-pyrazole-5-carboxamide
CID 761755
3-(4-phenylphenyl)-N-(pyridin-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide
CID 1128550
3-(4-fluorophenyl)-N-[(2-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 4563206
N-[(E)-(4-fluorophenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6888739
3-(4-methoxyphenyl)-N-[(E)-(4-phenylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6890817
2-[[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]benzoic acid
CID 2048561

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-fluorophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(3-fluorophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide (CID 6890964) is N-[(E)-(3-fluorophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(3-fluorophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(3-fluorophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide is O=C(N/N=C/c1cccc(F)c1)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of N-[(E)-(3-fluorophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is CVYVIZQFDMJQAS-YBFXNURJSA-N. The full InChI is InChI=1S/C17H13FN4O/c18-14-8-4-5-12(9-14)11-19-22-17(23)16-10-15(20-21-16)13-6-2-1-3-7-13/h1-11H,(H,20,21)(H,22,23)/b19-11+.
What are the key properties of N-[(E)-(3-fluorophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
N-[(E)-(3-fluorophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 308.32 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-fluorophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6890964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).