N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]acetamide

C12H12ClN3O — CID 53014181

IUPACN-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]acetamide
SMILESCC(=O)NCc1cn[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClN3O/c1-8(17)14-6-10-7-15-16-12(10)9-2-4-11(13)5-3-9/h2-5,7H,6H2,1H3,(H,14,17)(H,15,16)
InChIKeyUMXPPQVUXUCYHX-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.37
Rot. Bonds3

About N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]acetamide

N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]acetamide (PubChem CID 53014181) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]acetamide
PubChem CID53014181
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC NameN-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]acetamide
SMILESCC(=O)NCc1cn[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClN3O/c1-8(17)14-6-10-7-15-16-12(10)9-2-4-11(13)5-3-9/h2-5,7H,6H2,1H3,(H,14,17)(H,15,16)
InChIKeyUMXPPQVUXUCYHX-UHFFFAOYSA-N
XLogP2.37
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]acetamide?
The IUPAC name of N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]acetamide (CID 53014181) is N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]acetamide?
The canonical SMILES for N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]acetamide is CC(=O)NCc1cn[nH]c1-c1ccc(Cl)cc1.
What is the InChIKey of N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]acetamide?
The InChIKey is UMXPPQVUXUCYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-8(17)14-6-10-7-15-16-12(10)9-2-4-11(13)5-3-9/h2-5,7H,6H2,1H3,(H,14,17)(H,15,16).
What are the key properties of N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]acetamide?
N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]acetamide has a molecular weight of 249.70 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]acetamide is sourced from PubChem (CID 53014181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).