2-chloro-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide

C18H16ClN3O — CID 2453580

IUPAC2-chloro-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide
SMILESCc1ccc(-c2cc(NC(=O)CCl)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C18H16ClN3O/c1-13-7-9-14(10-8-13)16-11-17(20-18(23)12-19)22(21-16)15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,20,23)
InChIKeyRFGPJLHZNCTJPI-UHFFFAOYSA-N
MW325.80 g/mol
LogP4.03
Rot. Bonds4

About 2-chloro-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide

2-chloro-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide (PubChem CID 2453580) has the molecular formula C18H16ClN3O and a molecular weight of 325.80 g/mol. Its IUPAC name is 2-chloro-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide
PubChem CID2453580
Molecular FormulaC18H16ClN3O
Molecular Weight325.80 g/mol
Exact Mass325.10
IUPAC Name2-chloro-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide
SMILESCc1ccc(-c2cc(NC(=O)CCl)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C18H16ClN3O/c1-13-7-9-14(10-8-13)16-11-17(20-18(23)12-19)22(21-16)15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,20,23)
InChIKeyRFGPJLHZNCTJPI-UHFFFAOYSA-N
XLogP4.03
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide?
The IUPAC name of 2-chloro-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide (CID 2453580) is 2-chloro-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide?
The canonical SMILES for 2-chloro-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide is Cc1ccc(-c2cc(NC(=O)CCl)n(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-chloro-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide?
The InChIKey is RFGPJLHZNCTJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O/c1-13-7-9-14(10-8-13)16-11-17(20-18(23)12-19)22(21-16)15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,20,23).
What are the key properties of 2-chloro-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide?
2-chloro-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide has a molecular weight of 325.80 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 2453580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).