N-(4-fluorophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide

C12H11FN4O3 — CID 841334

IUPACN-(4-fluorophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H11FN4O3/c1-7-10(17(19)20)11(16(2)15-7)12(18)14-9-5-3-8(13)4-6-9/h3-6H,1-2H3,(H,14,18)
InChIKeyRDGAMLGUQHZGJH-UHFFFAOYSA-N
MW278.24 g/mol
LogP2.03
Rot. Bonds3

About N-(4-fluorophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide

N-(4-fluorophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide (PubChem CID 841334) has the molecular formula C12H11FN4O3 and a molecular weight of 278.24 g/mol. Its IUPAC name is N-(4-fluorophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
PubChem CID841334
Molecular FormulaC12H11FN4O3
Molecular Weight278.24 g/mol
Exact Mass278.08
IUPAC NameN-(4-fluorophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H11FN4O3/c1-7-10(17(19)20)11(16(2)15-7)12(18)14-9-5-3-8(13)4-6-9/h3-6H,1-2H3,(H,14,18)
InChIKeyRDGAMLGUQHZGJH-UHFFFAOYSA-N
XLogP2.03
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 52.03
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 N-(4-fluorophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide (CID 841334) is N-(4-fluorophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide is Cc1nn(C)c(C(=O)Nc2ccc(F)cc2)c1[N+](=O)[O-].
What is the InChIKey of N-(4-fluorophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The InChIKey is RDGAMLGUQHZGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O3/c1-7-10(17(19)20)11(16(2)15-7)12(18)14-9-5-3-8(13)4-6-9/h3-6H,1-2H3,(H,14,18).
What are the key properties of N-(4-fluorophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
N-(4-fluorophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide has a molecular weight of 278.24 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 841334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).