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

C13H14N4O3 — CID 3070845

IUPAC5-methyl-4-nitro-N-(1-phenylethyl)-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)NC(C)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3/c1-8(10-6-4-3-5-7-10)14-13(18)11-12(17(19)20)9(2)15-16-11/h3-8H,1-2H3,(H,14,18)(H,15,16)
InChIKeyJVKUZSVNLRSONE-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.12
Rot. Bonds4

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

5-methyl-4-nitro-N-(1-phenylethyl)-1H-pyrazole-3-carboxamide (PubChem CID 3070845) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 5-methyl-4-nitro-N-(1-phenylethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-4-nitro-N-(1-phenylethyl)-1H-pyrazole-3-carboxamide
PubChem CID3070845
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name5-methyl-4-nitro-N-(1-phenylethyl)-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)NC(C)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3/c1-8(10-6-4-3-5-7-10)14-13(18)11-12(17(19)20)9(2)15-16-11/h3-8H,1-2H3,(H,14,18)(H,15,16)
InChIKeyJVKUZSVNLRSONE-UHFFFAOYSA-N
XLogP2.12
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.12
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-(1-phenylethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-methyl-4-nitro-N-(1-phenylethyl)-1H-pyrazole-3-carboxamide (CID 3070845) is 5-methyl-4-nitro-N-(1-phenylethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-methyl-4-nitro-N-(1-phenylethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-methyl-4-nitro-N-(1-phenylethyl)-1H-pyrazole-3-carboxamide is Cc1[nH]nc(C(=O)NC(C)c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 5-methyl-4-nitro-N-(1-phenylethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is JVKUZSVNLRSONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-8(10-6-4-3-5-7-10)14-13(18)11-12(17(19)20)9(2)15-16-11/h3-8H,1-2H3,(H,14,18)(H,15,16).
What are the key properties of 5-methyl-4-nitro-N-(1-phenylethyl)-1H-pyrazole-3-carboxamide?
5-methyl-4-nitro-N-(1-phenylethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 274.28 g/mol, XLogP of 2.12, 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-(1-phenylethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 3070845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).