N-[(4-chlorophenyl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide

C13H13ClN4O3 — CID 749085

IUPACN-[(4-chlorophenyl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN4O3/c1-9-6-12(18(20)21)16-17(9)8-13(19)15-7-10-2-4-11(14)5-3-10/h2-6H,7-8H2,1H3,(H,15,19)
InChIKeyVDMVYBWCQVUXIT-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.07
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide

N-[(4-chlorophenyl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (PubChem CID 749085) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
PubChem CID749085
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC NameN-[(4-chlorophenyl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN4O3/c1-9-6-12(18(20)21)16-17(9)8-13(19)15-7-10-2-4-11(14)5-3-10/h2-6H,7-8H2,1H3,(H,15,19)
InChIKeyVDMVYBWCQVUXIT-UHFFFAOYSA-N
XLogP2.07
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.07
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-[(4-chlorophenyl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide 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-[(4-chlorophenyl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (CID 749085) is N-[(4-chlorophenyl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is Cc1cc([N+](=O)[O-])nn1CC(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The InChIKey is VDMVYBWCQVUXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-9-6-12(18(20)21)16-17(9)8-13(19)15-7-10-2-4-11(14)5-3-10/h2-6H,7-8H2,1H3,(H,15,19).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
N-[(4-chlorophenyl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide has a molecular weight of 308.73 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 749085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).