1,3-dimethyl-N-(4-nitrophenyl)pyrazole-4-carboxamide

C12H12N4O3 — CID 19474760

IUPAC1,3-dimethyl-N-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N4O3/c1-8-11(7-15(2)14-8)12(17)13-9-3-5-10(6-4-9)16(18)19/h3-7H,1-2H3,(H,13,17)
InChIKeyUKIJUCZVWLMBNJ-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.89
Rot. Bonds3

About 1,3-dimethyl-N-(4-nitrophenyl)pyrazole-4-carboxamide

1,3-dimethyl-N-(4-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 19474760) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1,3-dimethyl-N-(4-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1,3-dimethyl-N-(4-nitrophenyl)pyrazole-4-carboxamide
PubChem CID19474760
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name1,3-dimethyl-N-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N4O3/c1-8-11(7-15(2)14-8)12(17)13-9-3-5-10(6-4-9)16(18)19/h3-7H,1-2H3,(H,13,17)
InChIKeyUKIJUCZVWLMBNJ-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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Related Compounds

N-(4-hydroxyphenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 45285310
N-(4-fluorophenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 45285306
N-[4-(hydroxymethyl)phenyl]-1,3-dimethylpyrazole-4-carboxamide
CID 103895193
N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide
CID 102801604
1,3-dimethyl-N-[4-[1-(methylamino)ethyl]phenyl]pyrazole-4-carboxamide
CID 102801381
1-(1,3-dimethylpyrazol-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 3112954
N-(6-fluoro-3-pyridinyl)-1,3-dimethylpyrazole-4-carboxamide
CID 103789989
N-[4-[1-(ethylamino)ethyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide
CID 102801382
N-(3,4-dimethoxyphenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 45285321
N-(3-carbamoyl-4-fluorophenyl)-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 94491182
1,3-dimethyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrazole-4-carboxamide
CID 19474862
6-methyl-N-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 71911952

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-N-(4-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of 1,3-dimethyl-N-(4-nitrophenyl)pyrazole-4-carboxamide (CID 19474760) is 1,3-dimethyl-N-(4-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1,3-dimethyl-N-(4-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for 1,3-dimethyl-N-(4-nitrophenyl)pyrazole-4-carboxamide is Cc1nn(C)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1,3-dimethyl-N-(4-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is UKIJUCZVWLMBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-8-11(7-15(2)14-8)12(17)13-9-3-5-10(6-4-9)16(18)19/h3-7H,1-2H3,(H,13,17).
What are the key properties of 1,3-dimethyl-N-(4-nitrophenyl)pyrazole-4-carboxamide?
1,3-dimethyl-N-(4-nitrophenyl)pyrazole-4-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-N-(4-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 19474760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).