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

C16H20N4O3 — CID 918920

IUPAC3-tert-butyl-1-methyl-N-(2-methylphenyl)-4-nitropyrazole-5-carboxamide
SMILESCc1ccccc1NC(=O)c1c([N+](=O)[O-])c(C(C)(C)C)nn1C
InChIInChI=1S/C16H20N4O3/c1-10-8-6-7-9-11(10)17-15(21)13-12(20(22)23)14(16(2,3)4)18-19(13)5/h6-9H,1-5H3,(H,17,21)
InChIKeyQJKDBDDOYQHEBH-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.19
Rot. Bonds3

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

3-tert-butyl-1-methyl-N-(2-methylphenyl)-4-nitropyrazole-5-carboxamide (PubChem CID 918920) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-N-(2-methylphenyl)-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-N-(2-methylphenyl)-4-nitropyrazole-5-carboxamide
PubChem CID918920
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name3-tert-butyl-1-methyl-N-(2-methylphenyl)-4-nitropyrazole-5-carboxamide
SMILESCc1ccccc1NC(=O)c1c([N+](=O)[O-])c(C(C)(C)C)nn1C
InChIInChI=1S/C16H20N4O3/c1-10-8-6-7-9-11(10)17-15(21)13-12(20(22)23)14(16(2,3)4)18-19(13)5/h6-9H,1-5H3,(H,17,21)
InChIKeyQJKDBDDOYQHEBH-UHFFFAOYSA-N
XLogP3.19
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.19
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 3-tert-butyl-1-methyl-N-(2-methylphenyl)-4-nitropyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-1-methyl-N-(2-methylphenyl)-4-nitropyrazole-5-carboxamide (CID 918920) is 3-tert-butyl-1-methyl-N-(2-methylphenyl)-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-1-methyl-N-(2-methylphenyl)-4-nitropyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-1-methyl-N-(2-methylphenyl)-4-nitropyrazole-5-carboxamide is Cc1ccccc1NC(=O)c1c([N+](=O)[O-])c(C(C)(C)C)nn1C.
What is the InChIKey of 3-tert-butyl-1-methyl-N-(2-methylphenyl)-4-nitropyrazole-5-carboxamide?
The InChIKey is QJKDBDDOYQHEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-10-8-6-7-9-11(10)17-15(21)13-12(20(22)23)14(16(2,3)4)18-19(13)5/h6-9H,1-5H3,(H,17,21).
What are the key properties of 3-tert-butyl-1-methyl-N-(2-methylphenyl)-4-nitropyrazole-5-carboxamide?
3-tert-butyl-1-methyl-N-(2-methylphenyl)-4-nitropyrazole-5-carboxamide has a molecular weight of 316.36 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-N-(2-methylphenyl)-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 918920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).