3-tert-butyl-N-(2,4-dimethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide

C17H22N4O3 — CID 4261644

IUPAC3-tert-butyl-N-(2,4-dimethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2c([N+](=O)[O-])c(C(C)(C)C)nn2C)c(C)c1
InChIInChI=1S/C17H22N4O3/c1-10-7-8-12(11(2)9-10)18-16(22)14-13(21(23)24)15(17(3,4)5)19-20(14)6/h7-9H,1-6H3,(H,18,22)
InChIKeyXVKWBHGDBJHQOA-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.49
Rot. Bonds3

About 3-tert-butyl-N-(2,4-dimethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide

3-tert-butyl-N-(2,4-dimethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 4261644) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-tert-butyl-N-(2,4-dimethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-(2,4-dimethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
PubChem CID4261644
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name3-tert-butyl-N-(2,4-dimethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2c([N+](=O)[O-])c(C(C)(C)C)nn2C)c(C)c1
InChIInChI=1S/C17H22N4O3/c1-10-7-8-12(11(2)9-10)18-16(22)14-13(21(23)24)15(17(3,4)5)19-20(14)6/h7-9H,1-6H3,(H,18,22)
InChIKeyXVKWBHGDBJHQOA-UHFFFAOYSA-N
XLogP3.49
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.49
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-(2,3-dimethylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480602
N-(3-chloro-2-methylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480608
4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481190
N-(2,4-dimethylphenyl)-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 110389070
N-(2,4-dimethylphenyl)-4-methylbenzamide
CID 774370
4-chloro-1-methyl-N-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267913
4-bromo-N-(2-fluoro-5-methylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19480984
N-(2,4-dimethylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 2704863
methyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 869200
4-chloro-N-(2-cyano-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481744
4-bromo-N-(2-cyano-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481156
N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480845

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(2,4-dimethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-(2,4-dimethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide (CID 4261644) is 3-tert-butyl-N-(2,4-dimethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-(2,4-dimethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-(2,4-dimethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide is Cc1ccc(NC(=O)c2c([N+](=O)[O-])c(C(C)(C)C)nn2C)c(C)c1.
What is the InChIKey of 3-tert-butyl-N-(2,4-dimethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is XVKWBHGDBJHQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-10-7-8-12(11(2)9-10)18-16(22)14-13(21(23)24)15(17(3,4)5)19-20(14)6/h7-9H,1-6H3,(H,18,22).
What are the key properties of 3-tert-butyl-N-(2,4-dimethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
3-tert-butyl-N-(2,4-dimethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 330.39 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(2,4-dimethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 4261644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).