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

C16H20N4O4 — CID 5174948

IUPAC3-tert-butyl-N-(4-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2c([N+](=O)[O-])c(C(C)(C)C)nn2C)cc1
InChIInChI=1S/C16H20N4O4/c1-16(2,3)14-12(20(22)23)13(19(4)18-14)15(21)17-10-6-8-11(24-5)9-7-10/h6-9H,1-5H3,(H,17,21)
InChIKeyUQKUGMBRKCUKPI-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.89
Rot. Bonds4

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

3-tert-butyl-N-(4-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 5174948) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 3-tert-butyl-N-(4-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-(4-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
PubChem CID5174948
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name3-tert-butyl-N-(4-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2c([N+](=O)[O-])c(C(C)(C)C)nn2C)cc1
InChIInChI=1S/C16H20N4O4/c1-16(2,3)14-12(20(22)23)13(19(4)18-14)15(21)17-10-6-8-11(24-5)9-7-10/h6-9H,1-5H3,(H,17,21)
InChIKeyUQKUGMBRKCUKPI-UHFFFAOYSA-N
XLogP2.89
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxy-5-methylphenyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 690237
3-tert-butyl-N-(2-methoxyphenyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 4221704
N-(4-Methoxyphenyl)-1-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 623858
N-(1,3-benzodioxol-5-yl)-4-nitro-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 1225758
N,N'-bis(2-methoxy-5-methylphenyl)-1-methyl-4-nitro-1H-pyrazole-3,5-dicarboxamide
CID 1120450
N,N'-bis(3-methoxyphenyl)-1-methyl-4-nitro-1H-pyrazole-3,5-dicarboxamide
CID 1166415
1-[(2,5-Dimethyl-4-nitropyrazole-3-carbonyl)amino]-3-(4-methoxyphenyl)thiourea
CID 4766248
1-(1-adamantyl)-N-(4-methoxyphenyl)-4-nitro-1H-pyrazole-3-carboxamide
CID 12005195
2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-(4-methoxyphenyl)acetamide
CID 15943482
N-(3-methoxyphenyl)-2-methyl-4-nitropyrazole-3-carboxamide
CID 747861
N-(2-methoxyphenyl)-2-methyl-4-nitropyrazole-3-carboxamide
CID 839993
4-Amino-2-methyl-2H-pyrazole-3-carboxylic acid (4-methoxy-phenyl)-amide
CID 913152

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(4-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-(4-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide (CID 5174948) is 3-tert-butyl-N-(4-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-(4-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-(4-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide is COc1ccc(NC(=O)c2c([N+](=O)[O-])c(C(C)(C)C)nn2C)cc1.
What is the InChIKey of 3-tert-butyl-N-(4-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is UQKUGMBRKCUKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-16(2,3)14-12(20(22)23)13(19(4)18-14)15(21)17-10-6-8-11(24-5)9-7-10/h6-9H,1-5H3,(H,17,21).
What are the key properties of 3-tert-butyl-N-(4-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide?
3-tert-butyl-N-(4-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 332.36 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(4-methoxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 5174948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).