4-chloro-N-[(4-fluorophenyl)methyl]-5-nitro-1H-pyrazole-3-carboxamide

C11H8ClFN4O3 — CID 135803520

IUPAC4-chloro-N-[(4-fluorophenyl)methyl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1n[nH]c([N+](=O)[O-])c1Cl
InChIInChI=1S/C11H8ClFN4O3/c12-8-9(15-16-10(8)17(19)20)11(18)14-5-6-1-3-7(13)4-2-6/h1-4H,5H2,(H,14,18)(H,15,16)
InChIKeyXHZAMLXUXQZIRD-UHFFFAOYSA-N
MW298.66 g/mol
LogP2.04
Rot. Bonds4

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

4-chloro-N-[(4-fluorophenyl)methyl]-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 135803520) has the molecular formula C11H8ClFN4O3 and a molecular weight of 298.66 g/mol. Its IUPAC name is 4-chloro-N-[(4-fluorophenyl)methyl]-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(4-fluorophenyl)methyl]-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID135803520
Molecular FormulaC11H8ClFN4O3
Molecular Weight298.66 g/mol
Exact Mass298.03
IUPAC Name4-chloro-N-[(4-fluorophenyl)methyl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1n[nH]c([N+](=O)[O-])c1Cl
InChIInChI=1S/C11H8ClFN4O3/c12-8-9(15-16-10(8)17(19)20)11(18)14-5-6-1-3-7(13)4-2-6/h1-4H,5H2,(H,14,18)(H,15,16)
InChIKeyXHZAMLXUXQZIRD-UHFFFAOYSA-N
XLogP2.04
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.66
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-chloro-5-nitro-N-(pyridin-1-ium-4-ylmethyl)-1H-pyrazole-3-carboxamide
CID 135505052
N-[(4-fluorophenyl)methyl]-4-nitrobenzamide
CID 1101313
4-chloro-5-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxamide
CID 135803539
4-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135454659
4-chloro-N-cyclopentyl-5-nitro-1H-pyrazole-3-carboxamide
CID 135567957
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-chloro-5-nitro-1H-pyrazol-3-yl)methanone
CID 135747979
3-chloro-6-fluoro-N-[(4-nitrophenyl)methyl]-1-benzothiophene-2-carboxamide
CID 55899744
N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 737682
4-chloro-N-cyclohexyl-5-nitro-1H-pyrazole-3-carboxamide
CID 135803610
N-[(4-nitrophenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 52666788
4-[(4-chloro-5-nitro-1H-pyrazole-3-carbonyl)amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide
CID 135803724
4-N-[(4-chlorophenyl)methyl]-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047229

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-fluorophenyl)methyl]-5-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-N-[(4-fluorophenyl)methyl]-5-nitro-1H-pyrazole-3-carboxamide (CID 135803520) is 4-chloro-N-[(4-fluorophenyl)methyl]-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[(4-fluorophenyl)methyl]-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[(4-fluorophenyl)methyl]-5-nitro-1H-pyrazole-3-carboxamide is O=C(NCc1ccc(F)cc1)c1n[nH]c([N+](=O)[O-])c1Cl.
What is the InChIKey of 4-chloro-N-[(4-fluorophenyl)methyl]-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is XHZAMLXUXQZIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN4O3/c12-8-9(15-16-10(8)17(19)20)11(18)14-5-6-1-3-7(13)4-2-6/h1-4H,5H2,(H,14,18)(H,15,16).
What are the key properties of 4-chloro-N-[(4-fluorophenyl)methyl]-5-nitro-1H-pyrazole-3-carboxamide?
4-chloro-N-[(4-fluorophenyl)methyl]-5-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 298.66 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-fluorophenyl)methyl]-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135803520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).