4-acetyl-1-(4-chlorophenyl)-5-methylpyrazole-3-carboxylic acid

C13H11ClN2O3 — CID 75465198

IUPAC4-acetyl-1-(4-chlorophenyl)-5-methylpyrazole-3-carboxylic acid
SMILESCC(=O)c1c(C(=O)O)nn(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C13H11ClN2O3/c1-7-11(8(2)17)12(13(18)19)15-16(7)10-5-3-9(14)4-6-10/h3-6H,1-2H3,(H,18,19)
InChIKeyJKMMFZZLRKBACY-UHFFFAOYSA-N
MW278.69 g/mol
LogP2.73
Rot. Bonds3

About 4-acetyl-1-(4-chlorophenyl)-5-methylpyrazole-3-carboxylic acid

4-acetyl-1-(4-chlorophenyl)-5-methylpyrazole-3-carboxylic acid (PubChem CID 75465198) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.69 g/mol. Its IUPAC name is 4-acetyl-1-(4-chlorophenyl)-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-1-(4-chlorophenyl)-5-methylpyrazole-3-carboxylic acid
PubChem CID75465198
Molecular FormulaC13H11ClN2O3
Molecular Weight278.69 g/mol
Exact Mass278.05
IUPAC Name4-acetyl-1-(4-chlorophenyl)-5-methylpyrazole-3-carboxylic acid
SMILESCC(=O)c1c(C(=O)O)nn(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C13H11ClN2O3/c1-7-11(8(2)17)12(13(18)19)15-16(7)10-5-3-9(14)4-6-10/h3-6H,1-2H3,(H,18,19)
InChIKeyJKMMFZZLRKBACY-UHFFFAOYSA-N
XLogP2.73
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.69
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-(4-chlorophenyl)-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-acetyl-1-(4-chlorophenyl)-5-methylpyrazole-3-carboxylic acid (CID 75465198) is 4-acetyl-1-(4-chlorophenyl)-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-acetyl-1-(4-chlorophenyl)-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-acetyl-1-(4-chlorophenyl)-5-methylpyrazole-3-carboxylic acid is CC(=O)c1c(C(=O)O)nn(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of 4-acetyl-1-(4-chlorophenyl)-5-methylpyrazole-3-carboxylic acid?
The InChIKey is JKMMFZZLRKBACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c1-7-11(8(2)17)12(13(18)19)15-16(7)10-5-3-9(14)4-6-10/h3-6H,1-2H3,(H,18,19).
What are the key properties of 4-acetyl-1-(4-chlorophenyl)-5-methylpyrazole-3-carboxylic acid?
4-acetyl-1-(4-chlorophenyl)-5-methylpyrazole-3-carboxylic acid has a molecular weight of 278.69 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-(4-chlorophenyl)-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 75465198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).