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

C8H12N4O3 — CID 12735722

IUPAC5-methyl-4-nitro-N-propyl-1H-pyrazole-3-carboxamide
SMILESCCCNC(=O)c1n[nH]c(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O3/c1-3-4-9-8(13)6-7(12(14)15)5(2)10-11-6/h3-4H2,1-2H3,(H,9,13)(H,10,11)
InChIKeyBHEPIQDGXPXFLC-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.77
Rot. Bonds4

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

5-methyl-4-nitro-N-propyl-1H-pyrazole-3-carboxamide (PubChem CID 12735722) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 5-methyl-4-nitro-N-propyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-4-nitro-N-propyl-1H-pyrazole-3-carboxamide
PubChem CID12735722
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name5-methyl-4-nitro-N-propyl-1H-pyrazole-3-carboxamide
SMILESCCCNC(=O)c1n[nH]c(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O3/c1-3-4-9-8(13)6-7(12(14)15)5(2)10-11-6/h3-4H2,1-2H3,(H,9,13)(H,10,11)
InChIKeyBHEPIQDGXPXFLC-UHFFFAOYSA-N
XLogP0.77
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.77
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-4-nitro-N-propyl-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-methyl-4-nitro-N-propyl-1H-pyrazole-3-carboxamide (CID 12735722) is 5-methyl-4-nitro-N-propyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-methyl-4-nitro-N-propyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-methyl-4-nitro-N-propyl-1H-pyrazole-3-carboxamide is CCCNC(=O)c1n[nH]c(C)c1[N+](=O)[O-].
What is the InChIKey of 5-methyl-4-nitro-N-propyl-1H-pyrazole-3-carboxamide?
The InChIKey is BHEPIQDGXPXFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-3-4-9-8(13)6-7(12(14)15)5(2)10-11-6/h3-4H2,1-2H3,(H,9,13)(H,10,11).
What are the key properties of 5-methyl-4-nitro-N-propyl-1H-pyrazole-3-carboxamide?
5-methyl-4-nitro-N-propyl-1H-pyrazole-3-carboxamide has a molecular weight of 212.21 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-nitro-N-propyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 12735722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).