2-chloro-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide

C14H16ClN3O — CID 2080976

IUPAC2-chloro-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide
SMILESCc1ccc(-n2nc(C)c(NC(=O)CCl)c2C)cc1
InChIInChI=1S/C14H16ClN3O/c1-9-4-6-12(7-5-9)18-11(3)14(10(2)17-18)16-13(19)8-15/h4-7H,8H2,1-3H3,(H,16,19)
InChIKeyKGFGQTIOBSNTKL-UHFFFAOYSA-N
MW277.76 g/mol
LogP2.97
Rot. Bonds3

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

2-chloro-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide (PubChem CID 2080976) has the molecular formula C14H16ClN3O and a molecular weight of 277.76 g/mol. Its IUPAC name is 2-chloro-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide
PubChem CID2080976
Molecular FormulaC14H16ClN3O
Molecular Weight277.76 g/mol
Exact Mass277.10
IUPAC Name2-chloro-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide
SMILESCc1ccc(-n2nc(C)c(NC(=O)CCl)c2C)cc1
InChIInChI=1S/C14H16ClN3O/c1-9-4-6-12(7-5-9)18-11(3)14(10(2)17-18)16-13(19)8-15/h4-7H,8H2,1-3H3,(H,16,19)
InChIKeyKGFGQTIOBSNTKL-UHFFFAOYSA-N
XLogP2.97
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.76
LogP ≤ 52.97
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-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide?
The IUPAC name of 2-chloro-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide (CID 2080976) is 2-chloro-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide?
The canonical SMILES for 2-chloro-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide is Cc1ccc(-n2nc(C)c(NC(=O)CCl)c2C)cc1.
What is the InChIKey of 2-chloro-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide?
The InChIKey is KGFGQTIOBSNTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-9-4-6-12(7-5-9)18-11(3)14(10(2)17-18)16-13(19)8-15/h4-7H,8H2,1-3H3,(H,16,19).
What are the key properties of 2-chloro-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide?
2-chloro-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide has a molecular weight of 277.76 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide is sourced from PubChem (CID 2080976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).