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

C12H11ClN4O3 — CID 841659

IUPACN-[(2-chlorophenyl)methyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)NCc1ccccc1Cl
InChIInChI=1S/C12H11ClN4O3/c13-11-4-2-1-3-9(11)5-14-12(18)8-16-7-10(6-15-16)17(19)20/h1-4,6-7H,5,8H2,(H,14,18)
InChIKeyKEEHLNJLCVMGQG-UHFFFAOYSA-N
MW294.70 g/mol
LogP1.76
Rot. Bonds5

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

N-[(2-chlorophenyl)methyl]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 841659) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID841659
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC NameN-[(2-chlorophenyl)methyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)NCc1ccccc1Cl
InChIInChI=1S/C12H11ClN4O3/c13-11-4-2-1-3-9(11)5-14-12(18)8-16-7-10(6-15-16)17(19)20/h1-4,6-7H,5,8H2,(H,14,18)
InChIKeyKEEHLNJLCVMGQG-UHFFFAOYSA-N
XLogP1.76
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 51.76
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)acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-(4-nitropyrazol-1-yl)acetamide (CID 841659) is N-[(2-chlorophenyl)methyl]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-(4-nitropyrazol-1-yl)acetamide is O=C(Cn1cc([N+](=O)[O-])cn1)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is KEEHLNJLCVMGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c13-11-4-2-1-3-9(11)5-14-12(18)8-16-7-10(6-15-16)17(19)20/h1-4,6-7H,5,8H2,(H,14,18).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-(4-nitropyrazol-1-yl)acetamide?
N-[(2-chlorophenyl)methyl]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 294.70 g/mol, XLogP of 1.76, 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)acetamide is sourced from PubChem (CID 841659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).