N-(2-methylpentan-2-yl)-1-(4-nitrophenyl)pyrazole-3-carboxamide

C16H20N4O3 — CID 49365594

IUPACN-(2-methylpentan-2-yl)-1-(4-nitrophenyl)pyrazole-3-carboxamide
SMILESCCCC(C)(C)NC(=O)c1ccn(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C16H20N4O3/c1-4-10-16(2,3)17-15(21)14-9-11-19(18-14)12-5-7-13(8-6-12)20(22)23/h5-9,11H,4,10H2,1-3H3,(H,17,21)
InChIKeyQXZUQYSWVYSQLU-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.09
Rot. Bonds6

About N-(2-methylpentan-2-yl)-1-(4-nitrophenyl)pyrazole-3-carboxamide

N-(2-methylpentan-2-yl)-1-(4-nitrophenyl)pyrazole-3-carboxamide (PubChem CID 49365594) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is N-(2-methylpentan-2-yl)-1-(4-nitrophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-methylpentan-2-yl)-1-(4-nitrophenyl)pyrazole-3-carboxamide
PubChem CID49365594
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC NameN-(2-methylpentan-2-yl)-1-(4-nitrophenyl)pyrazole-3-carboxamide
SMILESCCCC(C)(C)NC(=O)c1ccn(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C16H20N4O3/c1-4-10-16(2,3)17-15(21)14-9-11-19(18-14)12-5-7-13(8-6-12)20(22)23/h5-9,11H,4,10H2,1-3H3,(H,17,21)
InChIKeyQXZUQYSWVYSQLU-UHFFFAOYSA-N
XLogP3.09
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.09
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

2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid
CID 119192092
N-[2-(ethylamino)ethyl]-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 119507489
N-(2-amino-2-ethylbutyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride
CID 119642145
N-(2-hydroxypropyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 43501192
N-[2-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 120827751
(2S)-4-methyl-2-[[1-(4-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid
CID 119361349
2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 119199289
N-(1-aminopropan-2-yl)-N-methyl-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 119583620
N-(1-amino-2-methylpropan-2-yl)-1-phenylpyrazole-3-carboxamide
CID 119525053
N-[3-(aminomethyl)pentan-3-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide;hydrochloride
CID 119570628
1-(4-aminophenyl)-N-(3-methylpentan-3-yl)pyrazole-3-carboxamide
CID 106327787
2-fluoro-N-(2-methylpentan-2-yl)-5-nitrobenzamide
CID 52804730

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpentan-2-yl)-1-(4-nitrophenyl)pyrazole-3-carboxamide?
The IUPAC name of N-(2-methylpentan-2-yl)-1-(4-nitrophenyl)pyrazole-3-carboxamide (CID 49365594) is N-(2-methylpentan-2-yl)-1-(4-nitrophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(2-methylpentan-2-yl)-1-(4-nitrophenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(2-methylpentan-2-yl)-1-(4-nitrophenyl)pyrazole-3-carboxamide is CCCC(C)(C)NC(=O)c1ccn(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-(2-methylpentan-2-yl)-1-(4-nitrophenyl)pyrazole-3-carboxamide?
The InChIKey is QXZUQYSWVYSQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-4-10-16(2,3)17-15(21)14-9-11-19(18-14)12-5-7-13(8-6-12)20(22)23/h5-9,11H,4,10H2,1-3H3,(H,17,21).
What are the key properties of N-(2-methylpentan-2-yl)-1-(4-nitrophenyl)pyrazole-3-carboxamide?
N-(2-methylpentan-2-yl)-1-(4-nitrophenyl)pyrazole-3-carboxamide has a molecular weight of 316.36 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpentan-2-yl)-1-(4-nitrophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 49365594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).