3-tert-butyl-N,N-diethyl-1-methyl-4-nitropyrazole-5-carboxamide

C13H22N4O3 — CID 918936

IUPAC3-tert-butyl-N,N-diethyl-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCCN(CC)C(=O)c1c([N+](=O)[O-])c(C(C)(C)C)nn1C
InChIInChI=1S/C13H22N4O3/c1-7-16(8-2)12(18)10-9(17(19)20)11(13(3,4)5)14-15(10)6/h7-8H2,1-6H3
InChIKeyVPNMHVIMKLMAFD-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.11
Rot. Bonds4

About 3-tert-butyl-N,N-diethyl-1-methyl-4-nitropyrazole-5-carboxamide

3-tert-butyl-N,N-diethyl-1-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 918936) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-tert-butyl-N,N-diethyl-1-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N,N-diethyl-1-methyl-4-nitropyrazole-5-carboxamide
PubChem CID918936
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name3-tert-butyl-N,N-diethyl-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCCN(CC)C(=O)c1c([N+](=O)[O-])c(C(C)(C)C)nn1C
InChIInChI=1S/C13H22N4O3/c1-7-16(8-2)12(18)10-9(17(19)20)11(13(3,4)5)14-15(10)6/h7-8H2,1-6H3
InChIKeyVPNMHVIMKLMAFD-UHFFFAOYSA-N
XLogP2.11
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.11
H-Bond Donors ≤ 50
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

1-Methyl-4-nitro-3-propyl-1H-pyrazole-5-carboxamide
CID 2754492
4-nitro-1,5-dimethyl-3-(1-pyrrolidinylcarbonyl)-1H-pyrazole
CID 844675
3-tert-butyl-N-(2-hydroxyethyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 1958792
N-cyclohexyl-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 831737
N-cyclopentyl-4-nitro-1,5-dimethyl-1H-pyrazole-3-carboxamide
CID 1236011
5-Tert-butyl-2-methyl-4-nitropyrazole-3-carboxamide
CID 3744999
5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-1-pentylpyrazole-3-carboxamide
CID 162672085
(3-tert-butyl-1-methyl-4-nitro-1H-pyrazol-5-yl)(morpholin-4-yl)methanone
CID 917541
azepan-1-yl(3-tert-butyl-1-methyl-4-nitro-1H-pyrazol-5-yl)methanone
CID 3804731
3-tert-butyl-N,N,1-trimethyl-4-nitro-1H-pyrazole-5-carboxamide
CID 917480
N,3-di-tert-butyl-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 917557
3-tert-butyl-N-cyclohexyl-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 917453

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N,N-diethyl-1-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N,N-diethyl-1-methyl-4-nitropyrazole-5-carboxamide (CID 918936) is 3-tert-butyl-N,N-diethyl-1-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N,N-diethyl-1-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N,N-diethyl-1-methyl-4-nitropyrazole-5-carboxamide is CCN(CC)C(=O)c1c([N+](=O)[O-])c(C(C)(C)C)nn1C.
What is the InChIKey of 3-tert-butyl-N,N-diethyl-1-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is VPNMHVIMKLMAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-7-16(8-2)12(18)10-9(17(19)20)11(13(3,4)5)14-15(10)6/h7-8H2,1-6H3.
What are the key properties of 3-tert-butyl-N,N-diethyl-1-methyl-4-nitropyrazole-5-carboxamide?
3-tert-butyl-N,N-diethyl-1-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 282.34 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N,N-diethyl-1-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 918936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).