N-(3-chloro-2-methylphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide

C15H17ClN4O3 — CID 4988266

IUPACN-(3-chloro-2-methylphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCc1c(Cl)cccc1NC(=O)CCCn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C15H17ClN4O3/c1-10-9-14(20(22)23)18-19(10)8-4-7-15(21)17-13-6-3-5-12(16)11(13)2/h3,5-6,9H,4,7-8H2,1-2H3,(H,17,21)
InChIKeyVGHMNTSZVDNDLL-UHFFFAOYSA-N
MW336.78 g/mol
LogP3.48
Rot. Bonds6

About N-(3-chloro-2-methylphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide

N-(3-chloro-2-methylphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide (PubChem CID 4988266) has the molecular formula C15H17ClN4O3 and a molecular weight of 336.78 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
PubChem CID4988266
Molecular FormulaC15H17ClN4O3
Molecular Weight336.78 g/mol
Exact Mass336.10
IUPAC NameN-(3-chloro-2-methylphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCc1c(Cl)cccc1NC(=O)CCCn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C15H17ClN4O3/c1-10-9-14(20(22)23)18-19(10)8-4-7-15(21)17-13-6-3-5-12(16)11(13)2/h3,5-6,9H,4,7-8H2,1-2H3,(H,17,21)
InChIKeyVGHMNTSZVDNDLL-UHFFFAOYSA-N
XLogP3.48
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 53.48
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'}

Analyze N-(3-chloro-2-methylphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide (CID 4988266) is N-(3-chloro-2-methylphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide is Cc1c(Cl)cccc1NC(=O)CCCn1nc([N+](=O)[O-])cc1C.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The InChIKey is VGHMNTSZVDNDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O3/c1-10-9-14(20(22)23)18-19(10)8-4-7-15(21)17-13-6-3-5-12(16)11(13)2/h3,5-6,9H,4,7-8H2,1-2H3,(H,17,21).
What are the key properties of N-(3-chloro-2-methylphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
N-(3-chloro-2-methylphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide has a molecular weight of 336.78 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 4988266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).