N-[2-(4-fluoroanilino)phenyl]-5-nitro-1H-pyrazole-3-carboxamide

C16H12FN5O3 — CID 166195216

IUPACN-[2-(4-fluoroanilino)phenyl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1ccccc1Nc1ccc(F)cc1)c1cc([N+](=O)[O-])[nH]n1
InChIInChI=1S/C16H12FN5O3/c17-10-5-7-11(8-6-10)18-12-3-1-2-4-13(12)19-16(23)14-9-15(21-20-14)22(24)25/h1-9,18H,(H,19,23)(H,20,21)
InChIKeyJIDHTLBVGHOHEC-UHFFFAOYSA-N
MW341.30 g/mol
LogP3.45
Rot. Bonds5

About N-[2-(4-fluoroanilino)phenyl]-5-nitro-1H-pyrazole-3-carboxamide

N-[2-(4-fluoroanilino)phenyl]-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 166195216) has the molecular formula C16H12FN5O3 and a molecular weight of 341.30 g/mol. Its IUPAC name is N-[2-(4-fluoroanilino)phenyl]-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluoroanilino)phenyl]-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID166195216
Molecular FormulaC16H12FN5O3
Molecular Weight341.30 g/mol
Exact Mass341.09
IUPAC NameN-[2-(4-fluoroanilino)phenyl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1ccccc1Nc1ccc(F)cc1)c1cc([N+](=O)[O-])[nH]n1
InChIInChI=1S/C16H12FN5O3/c17-10-5-7-11(8-6-10)18-12-3-1-2-4-13(12)19-16(23)14-9-15(21-20-14)22(24)25/h1-9,18H,(H,19,23)(H,20,21)
InChIKeyJIDHTLBVGHOHEC-UHFFFAOYSA-N
XLogP3.45
TPSA112.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
CID 135413583
N-[2-(difluoromethoxy)phenyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803152
5-nitro-N-(2-phenylsulfanylphenyl)-1H-pyrazole-3-carboxamide
CID 135803034
methyl 4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]benzoate
CID 135408117
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135733110
N-(2-cyanophenyl)-6-(4-fluoroanilino)pyridazine-3-carboxamide
CID 109128508
5-nitro-N-[1-(1-phenylpyrazol-4-yl)pyrazol-4-yl]-1H-pyrazole-3-carboxamide
CID 135689125
N-(5-fluoro-2-nitrophenyl)pyridine-2-carboxamide
CID 110461612
N-(5-ethylsulfonyl-2-hydroxyphenyl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803302
5-nitro-1H-pyrazole-3-carboxylic acid
CID 86222684
N-(1-benzylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135770931
5-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazole-3-carboxamide
CID 135803268

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluoroanilino)phenyl]-5-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[2-(4-fluoroanilino)phenyl]-5-nitro-1H-pyrazole-3-carboxamide (CID 166195216) is N-[2-(4-fluoroanilino)phenyl]-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(4-fluoroanilino)phenyl]-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[2-(4-fluoroanilino)phenyl]-5-nitro-1H-pyrazole-3-carboxamide is O=C(Nc1ccccc1Nc1ccc(F)cc1)c1cc([N+](=O)[O-])[nH]n1.
What is the InChIKey of N-[2-(4-fluoroanilino)phenyl]-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is JIDHTLBVGHOHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O3/c17-10-5-7-11(8-6-10)18-12-3-1-2-4-13(12)19-16(23)14-9-15(21-20-14)22(24)25/h1-9,18H,(H,19,23)(H,20,21).
What are the key properties of N-[2-(4-fluoroanilino)phenyl]-5-nitro-1H-pyrazole-3-carboxamide?
N-[2-(4-fluoroanilino)phenyl]-5-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 341.30 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluoroanilino)phenyl]-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 166195216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).