N,3-ditert-butyl-1-methyl-4-nitropyrazole-5-carboxamide

C13H22N4O3 — CID 917557

IUPACN,3-ditert-butyl-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)c([N+](=O)[O-])c1C(=O)NC(C)(C)C
InChIInChI=1S/C13H22N4O3/c1-12(2,3)10-8(17(19)20)9(16(7)15-10)11(18)14-13(4,5)6/h1-7H3,(H,14,18)
InChIKeySUXQEAVAXNVPSH-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.15
Rot. Bonds2

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

N,3-ditert-butyl-1-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 917557) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is N,3-ditert-butyl-1-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN,3-ditert-butyl-1-methyl-4-nitropyrazole-5-carboxamide
PubChem CID917557
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC NameN,3-ditert-butyl-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)c([N+](=O)[O-])c1C(=O)NC(C)(C)C
InChIInChI=1S/C13H22N4O3/c1-12(2,3)10-8(17(19)20)9(16(7)15-10)11(18)14-13(4,5)6/h1-7H3,(H,14,18)
InChIKeySUXQEAVAXNVPSH-UHFFFAOYSA-N
XLogP2.15
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.15
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

1-Methyl-4-nitro-3-propyl-1H-pyrazole-5-carboxamide
CID 2754492
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
3-tert-butyl-1-methyl-4-nitro-N-phenyl-1H-pyrazole-5-carboxamide
CID 917452
3-tert-butyl-N,N-diethyl-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 918936
4-amino-5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide
CID 162670402
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

Frequently Asked Questions

What is the IUPAC name of N,3-ditert-butyl-1-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N,3-ditert-butyl-1-methyl-4-nitropyrazole-5-carboxamide (CID 917557) is N,3-ditert-butyl-1-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N,3-ditert-butyl-1-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N,3-ditert-butyl-1-methyl-4-nitropyrazole-5-carboxamide is Cn1nc(C(C)(C)C)c([N+](=O)[O-])c1C(=O)NC(C)(C)C.
What is the InChIKey of N,3-ditert-butyl-1-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is SUXQEAVAXNVPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-12(2,3)10-8(17(19)20)9(16(7)15-10)11(18)14-13(4,5)6/h1-7H3,(H,14,18).
What are the key properties of N,3-ditert-butyl-1-methyl-4-nitropyrazole-5-carboxamide?
N,3-ditert-butyl-1-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 282.34 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-ditert-butyl-1-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 917557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).