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

C10H16N4O3 — CID 141411593

IUPACN-butyl-5-ethyl-4-nitro-1H-pyrazole-3-carboxamide
SMILESCCCCNC(=O)c1n[nH]c(CC)c1[N+](=O)[O-]
InChIInChI=1S/C10H16N4O3/c1-3-5-6-11-10(15)8-9(14(16)17)7(4-2)12-13-8/h3-6H2,1-2H3,(H,11,15)(H,12,13)
InChIKeyUBGSRKTZNCXMOG-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.41
Rot. Bonds6

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

N-butyl-5-ethyl-4-nitro-1H-pyrazole-3-carboxamide (PubChem CID 141411593) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is N-butyl-5-ethyl-4-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-butyl-5-ethyl-4-nitro-1H-pyrazole-3-carboxamide
PubChem CID141411593
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC NameN-butyl-5-ethyl-4-nitro-1H-pyrazole-3-carboxamide
SMILESCCCCNC(=O)c1n[nH]c(CC)c1[N+](=O)[O-]
InChIInChI=1S/C10H16N4O3/c1-3-5-6-11-10(15)8-9(14(16)17)7(4-2)12-13-8/h3-6H2,1-2H3,(H,11,15)(H,12,13)
InChIKeyUBGSRKTZNCXMOG-UHFFFAOYSA-N
XLogP1.41
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.41
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-ethyl-4-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of N-butyl-5-ethyl-4-nitro-1H-pyrazole-3-carboxamide (CID 141411593) is N-butyl-5-ethyl-4-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-butyl-5-ethyl-4-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-butyl-5-ethyl-4-nitro-1H-pyrazole-3-carboxamide is CCCCNC(=O)c1n[nH]c(CC)c1[N+](=O)[O-].
What is the InChIKey of N-butyl-5-ethyl-4-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is UBGSRKTZNCXMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-3-5-6-11-10(15)8-9(14(16)17)7(4-2)12-13-8/h3-6H2,1-2H3,(H,11,15)(H,12,13).
What are the key properties of N-butyl-5-ethyl-4-nitro-1H-pyrazole-3-carboxamide?
N-butyl-5-ethyl-4-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 240.26 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-ethyl-4-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 141411593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).