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

C10H16N4O3 — CID 17020602

IUPACN-tert-butyl-1,5-dimethyl-4-nitropyrazole-3-carboxamide
SMILESCc1c([N+](=O)[O-])c(C(=O)NC(C)(C)C)nn1C
InChIInChI=1S/C10H16N4O3/c1-6-8(14(16)17)7(12-13(6)5)9(15)11-10(2,3)4/h1-5H3,(H,11,15)
InChIKeyJAOUZSMWBHRHJE-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.17
Rot. Bonds2

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

N-tert-butyl-1,5-dimethyl-4-nitropyrazole-3-carboxamide (PubChem CID 17020602) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is N-tert-butyl-1,5-dimethyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1,5-dimethyl-4-nitropyrazole-3-carboxamide
PubChem CID17020602
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC NameN-tert-butyl-1,5-dimethyl-4-nitropyrazole-3-carboxamide
SMILESCc1c([N+](=O)[O-])c(C(=O)NC(C)(C)C)nn1C
InChIInChI=1S/C10H16N4O3/c1-6-8(14(16)17)7(12-13(6)5)9(15)11-10(2,3)4/h1-5H3,(H,11,15)
InChIKeyJAOUZSMWBHRHJE-UHFFFAOYSA-N
XLogP1.17
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.17
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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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-tert-butyl-1,5-dimethyl-4-nitropyrazole-3-carboxamide (CID 17020602) is N-tert-butyl-1,5-dimethyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-1,5-dimethyl-4-nitropyrazole-3-carboxamide is Cc1c([N+](=O)[O-])c(C(=O)NC(C)(C)C)nn1C.
What is the InChIKey of N-tert-butyl-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
The InChIKey is JAOUZSMWBHRHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-6-8(14(16)17)7(12-13(6)5)9(15)11-10(2,3)4/h1-5H3,(H,11,15).
What are the key properties of N-tert-butyl-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
N-tert-butyl-1,5-dimethyl-4-nitropyrazole-3-carboxamide has a molecular weight of 240.26 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1,5-dimethyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 17020602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).