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

C13H13FN4O3 — CID 47087177

IUPACN-[(3-fluorophenyl)methyl]-N,5-dimethyl-4-nitro-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)N(C)Cc2cccc(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H13FN4O3/c1-8-12(18(20)21)11(16-15-8)13(19)17(2)7-9-4-3-5-10(14)6-9/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyLKEJDYBBLOCAQF-UHFFFAOYSA-N
MW292.27 g/mol
LogP2.04
Rot. Bonds4

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

N-[(3-fluorophenyl)methyl]-N,5-dimethyl-4-nitro-1H-pyrazole-3-carboxamide (PubChem CID 47087177) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-N,5-dimethyl-4-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-N,5-dimethyl-4-nitro-1H-pyrazole-3-carboxamide
PubChem CID47087177
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC NameN-[(3-fluorophenyl)methyl]-N,5-dimethyl-4-nitro-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)N(C)Cc2cccc(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H13FN4O3/c1-8-12(18(20)21)11(16-15-8)13(19)17(2)7-9-4-3-5-10(14)6-9/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyLKEJDYBBLOCAQF-UHFFFAOYSA-N
XLogP2.04
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 52.04
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-N,5-dimethyl-4-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-N,5-dimethyl-4-nitro-1H-pyrazole-3-carboxamide (CID 47087177) is N-[(3-fluorophenyl)methyl]-N,5-dimethyl-4-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-N,5-dimethyl-4-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-N,5-dimethyl-4-nitro-1H-pyrazole-3-carboxamide is Cc1[nH]nc(C(=O)N(C)Cc2cccc(F)c2)c1[N+](=O)[O-].
What is the InChIKey of N-[(3-fluorophenyl)methyl]-N,5-dimethyl-4-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is LKEJDYBBLOCAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3/c1-8-12(18(20)21)11(16-15-8)13(19)17(2)7-9-4-3-5-10(14)6-9/h3-6H,7H2,1-2H3,(H,15,16).
What are the key properties of N-[(3-fluorophenyl)methyl]-N,5-dimethyl-4-nitro-1H-pyrazole-3-carboxamide?
N-[(3-fluorophenyl)methyl]-N,5-dimethyl-4-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 292.27 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-N,5-dimethyl-4-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 47087177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).