4-chloro-N-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxamide

C11H8ClFN4O3 — CID 1225547

IUPAC4-chloro-N-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Cl)c1C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8ClFN4O3/c1-16-10(7(12)5-14-16)11(18)15-6-2-3-8(13)9(4-6)17(19)20/h2-5H,1H3,(H,15,18)
InChIKeyOFHKOFRXUZZUEX-UHFFFAOYSA-N
MW298.66 g/mol
LogP2.37
Rot. Bonds3

About 4-chloro-N-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxamide

4-chloro-N-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxamide (PubChem CID 1225547) has the molecular formula C11H8ClFN4O3 and a molecular weight of 298.66 g/mol. Its IUPAC name is 4-chloro-N-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxamide
PubChem CID1225547
Molecular FormulaC11H8ClFN4O3
Molecular Weight298.66 g/mol
Exact Mass298.03
IUPAC Name4-chloro-N-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Cl)c1C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8ClFN4O3/c1-16-10(7(12)5-14-16)11(18)15-6-2-3-8(13)9(4-6)17(19)20/h2-5H,1H3,(H,15,18)
InChIKeyOFHKOFRXUZZUEX-UHFFFAOYSA-N
XLogP2.37
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.66
LogP ≤ 52.37
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxamide (CID 1225547) is 4-chloro-N-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxamide is Cn1ncc(Cl)c1C(=O)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is OFHKOFRXUZZUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN4O3/c1-16-10(7(12)5-14-16)11(18)15-6-2-3-8(13)9(4-6)17(19)20/h2-5H,1H3,(H,15,18).
What are the key properties of 4-chloro-N-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxamide?
4-chloro-N-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 298.66 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 1225547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).