N-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide

C9H14N4O3 — CID 145428059

IUPACN-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide
SMILESCNC(=O)c1cc([N+](=O)[O-])n(CC(C)C)n1
InChIInChI=1S/C9H14N4O3/c1-6(2)5-12-8(13(15)16)4-7(11-12)9(14)10-3/h4,6H,5H2,1-3H3,(H,10,14)
InChIKeyZZHQIACSDFOBSA-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.81
Rot. Bonds4

About N-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide

N-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide (PubChem CID 145428059) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is N-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide
PubChem CID145428059
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC NameN-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide
SMILESCNC(=O)c1cc([N+](=O)[O-])n(CC(C)C)n1
InChIInChI=1S/C9H14N4O3/c1-6(2)5-12-8(13(15)16)4-7(11-12)9(14)10-3/h4,6H,5H2,1-3H3,(H,10,14)
InChIKeyZZHQIACSDFOBSA-UHFFFAOYSA-N
XLogP0.81
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.81
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-methyl-1-(2-methylpropyl)-3-nitropyrazole-5-carboxamide;N-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide
CID 161146532
3-(3,5-dinitropyrazol-1-yl)-2-methylpropanoic acid
CID 146680362
1-ethyl-N,5-dimethylpyrazole-3-carboxamide
CID 58497357
1-(1-methyl-5-nitropyrazol-3-yl)ethanone
CID 82412966
1-(2,2-difluoroethyl)-3-iodo-5-nitropyrazole
CID 146680325
1-[5-(bromomethyl)-3-nitropyrazol-1-yl]propan-2-ol
CID 86684478
3-(3,5-dinitropyrazol-1-yl)propanoic acid
CID 146680360
5-methyl-1-(2-methylpropyl)-4-nitropyrazole
CID 23088343
1-[2-(hydroxymethyl)-4-nitrophenyl]-N-methylpyrazole-3-carboxamide
CID 64782301
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-fluoro-5-nitrophenyl)acetamide
CID 134044506
1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19272698
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283212

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide?
The IUPAC name of N-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide (CID 145428059) is N-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide?
The canonical SMILES for N-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide is CNC(=O)c1cc([N+](=O)[O-])n(CC(C)C)n1.
What is the InChIKey of N-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide?
The InChIKey is ZZHQIACSDFOBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-6(2)5-12-8(13(15)16)4-7(11-12)9(14)10-3/h4,6H,5H2,1-3H3,(H,10,14).
What are the key properties of N-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide?
N-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide has a molecular weight of 226.24 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2-methylpropyl)-5-nitropyrazole-3-carboxamide is sourced from PubChem (CID 145428059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).