N-[(2-chlorophenyl)methyl]-2-(4-nitropyrazol-1-yl)propanamide

C13H13ClN4O3 — CID 2978442

IUPACN-[(2-chlorophenyl)methyl]-2-(4-nitropyrazol-1-yl)propanamide
SMILESCC(C(=O)NCc1ccccc1Cl)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H13ClN4O3/c1-9(17-8-11(7-16-17)18(20)21)13(19)15-6-10-4-2-3-5-12(10)14/h2-5,7-9H,6H2,1H3,(H,15,19)
InChIKeyWVZOKZWFXPPBDF-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.32
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-2-(4-nitropyrazol-1-yl)propanamide

N-[(2-chlorophenyl)methyl]-2-(4-nitropyrazol-1-yl)propanamide (PubChem CID 2978442) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-(4-nitropyrazol-1-yl)propanamide
PubChem CID2978442
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC NameN-[(2-chlorophenyl)methyl]-2-(4-nitropyrazol-1-yl)propanamide
SMILESCC(C(=O)NCc1ccccc1Cl)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H13ClN4O3/c1-9(17-8-11(7-16-17)18(20)21)13(19)15-6-10-4-2-3-5-12(10)14/h2-5,7-9H,6H2,1H3,(H,15,19)
InChIKeyWVZOKZWFXPPBDF-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
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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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-(4-nitropyrazol-1-yl)propanamide (CID 2978442) is N-[(2-chlorophenyl)methyl]-2-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-(4-nitropyrazol-1-yl)propanamide is CC(C(=O)NCc1ccccc1Cl)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is WVZOKZWFXPPBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-9(17-8-11(7-16-17)18(20)21)13(19)15-6-10-4-2-3-5-12(10)14/h2-5,7-9H,6H2,1H3,(H,15,19).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-(4-nitropyrazol-1-yl)propanamide?
N-[(2-chlorophenyl)methyl]-2-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 308.73 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 2978442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).