N-[1-(4-chlorophenyl)ethyl]-4-(4-nitropyrazol-1-yl)butanamide

C15H17ClN4O3 — CID 178068162

IUPACN-[1-(4-chlorophenyl)ethyl]-4-(4-nitropyrazol-1-yl)butanamide
SMILESCC(NC(=O)CCCn1cc([N+](=O)[O-])cn1)c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN4O3/c1-11(12-4-6-13(16)7-5-12)18-15(21)3-2-8-19-10-14(9-17-19)20(22)23/h4-7,9-11H,2-3,8H2,1H3,(H,18,21)
InChIKeyQIQPQEFFORHGFV-UHFFFAOYSA-N
MW336.78 g/mol
LogP3.10
Rot. Bonds7

About N-[1-(4-chlorophenyl)ethyl]-4-(4-nitropyrazol-1-yl)butanamide

N-[1-(4-chlorophenyl)ethyl]-4-(4-nitropyrazol-1-yl)butanamide (PubChem CID 178068162) has the molecular formula C15H17ClN4O3 and a molecular weight of 336.78 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-4-(4-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-4-(4-nitropyrazol-1-yl)butanamide
PubChem CID178068162
Molecular FormulaC15H17ClN4O3
Molecular Weight336.78 g/mol
Exact Mass336.10
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-4-(4-nitropyrazol-1-yl)butanamide
SMILESCC(NC(=O)CCCn1cc([N+](=O)[O-])cn1)c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN4O3/c1-11(12-4-6-13(16)7-5-12)18-15(21)3-2-8-19-10-14(9-17-19)20(22)23/h4-7,9-11H,2-3,8H2,1H3,(H,18,21)
InChIKeyQIQPQEFFORHGFV-UHFFFAOYSA-N
XLogP3.10
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 53.10
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-[(1R)-1-(3,5-dimethylphenyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 95316294
N-(4-acetamidophenyl)-4-(4-nitropyrazol-1-yl)butanamide
CID 1259508
N-(2-methylsulfanylphenyl)-4-(4-nitropyrazol-1-yl)butanamide
CID 5306322
6-(4-nitropyrazol-1-yl)hexan-2-ol
CID 66928671
N-[(1R)-1-(4-chlorophenyl)ethyl]-3-(4-nitrophenoxy)propanamide
CID 38702446
N-[(1S)-1-(4-chlorophenyl)ethyl]-4-hydroxybutanamide
CID 81354540
5-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]pentanamide
CID 81352741
sodium 4-[1-(4-chlorophenyl)ethylamino]-4-oxobutanoate
CID 154832871
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(1-ethylpyrazol-4-yl)acetamide
CID 166236553
N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 19660269
2-(4-nitropyrazol-1-yl)-N-[1-(3-pyrrol-1-ylphenyl)ethyl]acetamide
CID 19516039
6-amino-N-[(1R)-1-(4-chlorophenyl)ethyl]hexanamide
CID 81353655

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-4-(4-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-4-(4-nitropyrazol-1-yl)butanamide (CID 178068162) is N-[1-(4-chlorophenyl)ethyl]-4-(4-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-4-(4-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-4-(4-nitropyrazol-1-yl)butanamide is CC(NC(=O)CCCn1cc([N+](=O)[O-])cn1)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-4-(4-nitropyrazol-1-yl)butanamide?
The InChIKey is QIQPQEFFORHGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O3/c1-11(12-4-6-13(16)7-5-12)18-15(21)3-2-8-19-10-14(9-17-19)20(22)23/h4-7,9-11H,2-3,8H2,1H3,(H,18,21).
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-4-(4-nitropyrazol-1-yl)butanamide?
N-[1-(4-chlorophenyl)ethyl]-4-(4-nitropyrazol-1-yl)butanamide has a molecular weight of 336.78 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-4-(4-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 178068162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).