2-chloro-N-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]acetamide

C15H18ClN3O — CID 1119768

IUPAC2-chloro-N-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]acetamide
SMILESCc1ccc(-n2nc(C)c(NC(=O)CCl)c2C)cc1C
InChIInChI=1S/C15H18ClN3O/c1-9-5-6-13(7-10(9)2)19-12(4)15(11(3)18-19)17-14(20)8-16/h5-7H,8H2,1-4H3,(H,17,20)
InChIKeyYPCVIYNVTHOFDS-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.28
Rot. Bonds3

About 2-chloro-N-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]acetamide

2-chloro-N-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]acetamide (PubChem CID 1119768) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 2-chloro-N-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]acetamide
PubChem CID1119768
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name2-chloro-N-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]acetamide
SMILESCc1ccc(-n2nc(C)c(NC(=O)CCl)c2C)cc1C
InChIInChI=1S/C15H18ClN3O/c1-9-5-6-13(7-10(9)2)19-12(4)15(11(3)18-19)17-14(20)8-16/h5-7H,8H2,1-4H3,(H,17,20)
InChIKeyYPCVIYNVTHOFDS-UHFFFAOYSA-N
XLogP3.28
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.28
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-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]acetamide?
The IUPAC name of 2-chloro-N-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]acetamide (CID 1119768) is 2-chloro-N-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]acetamide?
The canonical SMILES for 2-chloro-N-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]acetamide is Cc1ccc(-n2nc(C)c(NC(=O)CCl)c2C)cc1C.
What is the InChIKey of 2-chloro-N-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]acetamide?
The InChIKey is YPCVIYNVTHOFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-9-5-6-13(7-10(9)2)19-12(4)15(11(3)18-19)17-14(20)8-16/h5-7H,8H2,1-4H3,(H,17,20).
What are the key properties of 2-chloro-N-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]acetamide?
2-chloro-N-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]acetamide has a molecular weight of 291.78 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]acetamide is sourced from PubChem (CID 1119768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).