5-methyl-N-(3-methylbutyl)-4-nitro-1H-pyrazole-3-carboxamide

C10H16N4O3 — CID 3061960

IUPAC5-methyl-N-(3-methylbutyl)-4-nitro-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)NCCC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C10H16N4O3/c1-6(2)4-5-11-10(15)8-9(14(16)17)7(3)12-13-8/h6H,4-5H2,1-3H3,(H,11,15)(H,12,13)
InChIKeyAOELMFMTTMGGBN-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.40
Rot. Bonds5

About 5-methyl-N-(3-methylbutyl)-4-nitro-1H-pyrazole-3-carboxamide

5-methyl-N-(3-methylbutyl)-4-nitro-1H-pyrazole-3-carboxamide (PubChem CID 3061960) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 5-methyl-N-(3-methylbutyl)-4-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-(3-methylbutyl)-4-nitro-1H-pyrazole-3-carboxamide
PubChem CID3061960
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name5-methyl-N-(3-methylbutyl)-4-nitro-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)NCCC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C10H16N4O3/c1-6(2)4-5-11-10(15)8-9(14(16)17)7(3)12-13-8/h6H,4-5H2,1-3H3,(H,11,15)(H,12,13)
InChIKeyAOELMFMTTMGGBN-UHFFFAOYSA-N
XLogP1.40
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-methyl-N-(3-methylbutyl)-4-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-methyl-N-(3-methylbutyl)-4-nitro-1H-pyrazole-3-carboxamide (CID 3061960) is 5-methyl-N-(3-methylbutyl)-4-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-(3-methylbutyl)-4-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-(3-methylbutyl)-4-nitro-1H-pyrazole-3-carboxamide is Cc1[nH]nc(C(=O)NCCC(C)C)c1[N+](=O)[O-].
What is the InChIKey of 5-methyl-N-(3-methylbutyl)-4-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is AOELMFMTTMGGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-6(2)4-5-11-10(15)8-9(14(16)17)7(3)12-13-8/h6H,4-5H2,1-3H3,(H,11,15)(H,12,13).
What are the key properties of 5-methyl-N-(3-methylbutyl)-4-nitro-1H-pyrazole-3-carboxamide?
5-methyl-N-(3-methylbutyl)-4-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 240.26 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(3-methylbutyl)-4-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 3061960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).