N-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide

C9H14N4O3 — CID 12735723

IUPACN-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
SMILESCCCCNC(=O)c1n[nH]c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H14N4O3/c1-3-4-5-10-9(14)7-8(13(15)16)6(2)11-12-7/h3-5H2,1-2H3,(H,10,14)(H,11,12)
InChIKeyVXHUNWGAODPATJ-UHFFFAOYSA-N
MW226.24 g/mol
LogP1.16
Rot. Bonds5

About N-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide

N-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide (PubChem CID 12735723) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is N-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
PubChem CID12735723
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC NameN-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
SMILESCCCCNC(=O)c1n[nH]c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H14N4O3/c1-3-4-5-10-9(14)7-8(13(15)16)6(2)11-12-7/h3-5H2,1-2H3,(H,10,14)(H,11,12)
InChIKeyVXHUNWGAODPATJ-UHFFFAOYSA-N
XLogP1.16
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of N-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide (CID 12735723) is N-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide is CCCCNC(=O)c1n[nH]c(C)c1[N+](=O)[O-].
What is the InChIKey of N-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is VXHUNWGAODPATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-3-4-5-10-9(14)7-8(13(15)16)6(2)11-12-7/h3-5H2,1-2H3,(H,10,14)(H,11,12).
What are the key properties of N-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
N-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 226.24 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 12735723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).