3-tert-butyl-N,N,1-trimethyl-4-nitropyrazole-5-carboxamide

C11H18N4O3 — CID 917480

IUPAC3-tert-butyl-N,N,1-trimethyl-4-nitropyrazole-5-carboxamide
SMILESCN(C)C(=O)c1c([N+](=O)[O-])c(C(C)(C)C)nn1C
InChIInChI=1S/C11H18N4O3/c1-11(2,3)9-7(15(17)18)8(14(6)12-9)10(16)13(4)5/h1-6H3
InChIKeyGUGUBOHHPFKODY-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.33
Rot. Bonds2

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

3-tert-butyl-N,N,1-trimethyl-4-nitropyrazole-5-carboxamide (PubChem CID 917480) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-tert-butyl-N,N,1-trimethyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N,N,1-trimethyl-4-nitropyrazole-5-carboxamide
PubChem CID917480
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name3-tert-butyl-N,N,1-trimethyl-4-nitropyrazole-5-carboxamide
SMILESCN(C)C(=O)c1c([N+](=O)[O-])c(C(C)(C)C)nn1C
InChIInChI=1S/C11H18N4O3/c1-11(2,3)9-7(15(17)18)8(14(6)12-9)10(16)13(4)5/h1-6H3
InChIKeyGUGUBOHHPFKODY-UHFFFAOYSA-N
XLogP1.33
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.33
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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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N,N,1-trimethyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N,N,1-trimethyl-4-nitropyrazole-5-carboxamide (CID 917480) is 3-tert-butyl-N,N,1-trimethyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N,N,1-trimethyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N,N,1-trimethyl-4-nitropyrazole-5-carboxamide is CN(C)C(=O)c1c([N+](=O)[O-])c(C(C)(C)C)nn1C.
What is the InChIKey of 3-tert-butyl-N,N,1-trimethyl-4-nitropyrazole-5-carboxamide?
The InChIKey is GUGUBOHHPFKODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-11(2,3)9-7(15(17)18)8(14(6)12-9)10(16)13(4)5/h1-6H3.
What are the key properties of 3-tert-butyl-N,N,1-trimethyl-4-nitropyrazole-5-carboxamide?
3-tert-butyl-N,N,1-trimethyl-4-nitropyrazole-5-carboxamide has a molecular weight of 254.29 g/mol, XLogP of 1.33, 2 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,1-trimethyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 917480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).