1,3-dimethyl-4-nitro-N-phenylpyrazole-5-carboxamide

C12H12N4O3 — CID 2747082

IUPAC1,3-dimethyl-4-nitro-N-phenylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O3/c1-8-10(16(18)19)11(15(2)14-8)12(17)13-9-6-4-3-5-7-9/h3-7H,1-2H3,(H,13,17)
InChIKeyLEKJUQXFJBZNOA-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.89
Rot. Bonds3

About 1,3-dimethyl-4-nitro-N-phenylpyrazole-5-carboxamide

1,3-dimethyl-4-nitro-N-phenylpyrazole-5-carboxamide (PubChem CID 2747082) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1,3-dimethyl-4-nitro-N-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1,3-dimethyl-4-nitro-N-phenylpyrazole-5-carboxamide
PubChem CID2747082
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name1,3-dimethyl-4-nitro-N-phenylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O3/c1-8-10(16(18)19)11(15(2)14-8)12(17)13-9-6-4-3-5-7-9/h3-7H,1-2H3,(H,13,17)
InChIKeyLEKJUQXFJBZNOA-UHFFFAOYSA-N
XLogP1.89
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.89
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 1,3-dimethyl-4-nitro-N-phenylpyrazole-5-carboxamide?
The IUPAC name of 1,3-dimethyl-4-nitro-N-phenylpyrazole-5-carboxamide (CID 2747082) is 1,3-dimethyl-4-nitro-N-phenylpyrazole-5-carboxamide.
What is the SMILES notation for 1,3-dimethyl-4-nitro-N-phenylpyrazole-5-carboxamide?
The canonical SMILES for 1,3-dimethyl-4-nitro-N-phenylpyrazole-5-carboxamide is Cc1nn(C)c(C(=O)Nc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-4-nitro-N-phenylpyrazole-5-carboxamide?
The InChIKey is LEKJUQXFJBZNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-8-10(16(18)19)11(15(2)14-8)12(17)13-9-6-4-3-5-7-9/h3-7H,1-2H3,(H,13,17).
What are the key properties of 1,3-dimethyl-4-nitro-N-phenylpyrazole-5-carboxamide?
1,3-dimethyl-4-nitro-N-phenylpyrazole-5-carboxamide has a molecular weight of 260.25 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-nitro-N-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 2747082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).