4-(4-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide

C15H18N4O3 — CID 5296242

IUPAC4-(4-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide
SMILESCC(NC(=O)CCCn1cc([N+](=O)[O-])cn1)c1ccccc1
InChIInChI=1S/C15H18N4O3/c1-12(13-6-3-2-4-7-13)17-15(20)8-5-9-18-11-14(10-16-18)19(21)22/h2-4,6-7,10-12H,5,8-9H2,1H3,(H,17,20)
InChIKeySJXIOCZFEUCUKL-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.45
Rot. Bonds7

About 4-(4-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide

4-(4-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide (PubChem CID 5296242) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-(4-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide.

Molecular Properties

Compound Name4-(4-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide
PubChem CID5296242
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name4-(4-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide
SMILESCC(NC(=O)CCCn1cc([N+](=O)[O-])cn1)c1ccccc1
InChIInChI=1S/C15H18N4O3/c1-12(13-6-3-2-4-7-13)17-15(20)8-5-9-18-11-14(10-16-18)19(21)22/h2-4,6-7,10-12H,5,8-9H2,1H3,(H,17,20)
InChIKeySJXIOCZFEUCUKL-UHFFFAOYSA-N
XLogP2.45
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

N-benzyl-1-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 677126
N-[(2-chlorophenyl)methyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 841659
N-Benzyl-2-(3-nitro-1H-pyrazol-1-YL)acetamide
CID 841686
1-methyl-N-(2-methylphenyl)-4-nitro-1H-pyrazole-5-carboxamide
CID 920251
2-[(4-nitro-1H-pyrazol-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline
CID 2980507
1-[(2-methylphenyl)carbonyl]-4-nitro-1H-pyrazole
CID 674641
1-benzoyl-4-nitro-1H-pyrazole
CID 674651
N-[2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]propanamide
CID 118723776
N-benzyl-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 747520
N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide
CID 842455
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide
CID 997550
N-(2-ethylphenyl)-4-({4-nitro-1H-pyrazol-1-yl}methyl)benzamide
CID 1226002

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide?
The IUPAC name of 4-(4-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide (CID 5296242) is 4-(4-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide.
What is the SMILES notation for 4-(4-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide?
The canonical SMILES for 4-(4-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide is CC(NC(=O)CCCn1cc([N+](=O)[O-])cn1)c1ccccc1.
What is the InChIKey of 4-(4-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide?
The InChIKey is SJXIOCZFEUCUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-12(13-6-3-2-4-7-13)17-15(20)8-5-9-18-11-14(10-16-18)19(21)22/h2-4,6-7,10-12H,5,8-9H2,1H3,(H,17,20).
What are the key properties of 4-(4-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide?
4-(4-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide has a molecular weight of 302.33 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide is sourced from PubChem (CID 5296242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).