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

C8H12N4O3 — CID 135478930

IUPACN-butyl-5-nitro-1H-pyrazole-3-carboxamide
SMILESCCCCNC(=O)c1cc([N+](=O)[O-])[nH]n1
InChIInChI=1S/C8H12N4O3/c1-2-3-4-9-8(13)6-5-7(11-10-6)12(14)15/h5H,2-4H2,1H3,(H,9,13)(H,10,11)
InChIKeyDHMSBHOASRAIOM-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.85
Rot. Bonds5

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

N-butyl-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 135478930) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is N-butyl-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-butyl-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID135478930
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC NameN-butyl-5-nitro-1H-pyrazole-3-carboxamide
SMILESCCCCNC(=O)c1cc([N+](=O)[O-])[nH]n1
InChIInChI=1S/C8H12N4O3/c1-2-3-4-9-8(13)6-5-7(11-10-6)12(14)15/h5H,2-4H2,1H3,(H,9,13)(H,10,11)
InChIKeyDHMSBHOASRAIOM-UHFFFAOYSA-N
XLogP0.85
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.85
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-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of N-butyl-5-nitro-1H-pyrazole-3-carboxamide (CID 135478930) is N-butyl-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-butyl-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-butyl-5-nitro-1H-pyrazole-3-carboxamide is CCCCNC(=O)c1cc([N+](=O)[O-])[nH]n1.
What is the InChIKey of N-butyl-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is DHMSBHOASRAIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-2-3-4-9-8(13)6-5-7(11-10-6)12(14)15/h5H,2-4H2,1H3,(H,9,13)(H,10,11).
What are the key properties of N-butyl-5-nitro-1H-pyrazole-3-carboxamide?
N-butyl-5-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 212.21 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135478930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).