1-[4-hydroxy-3-(4-methylphenyl)-1H-pyrazol-5-yl]ethanone;4-methoxy-1-methyl-3-(4-methylphenyl)pyrazole-5-carboxylic acid

C25H26N4O5 — CID 161368375

IUPAC1-[4-hydroxy-3-(4-methylphenyl)-1H-pyrazol-5-yl]ethanone;4-methoxy-1-methyl-3-(4-methylphenyl)pyrazole-5-carboxylic acid
SMILESCC(=O)c1[nH]nc(-c2ccc(C)cc2)c1O.COc1c(-c2ccc(C)cc2)nn(C)c1C(=O)O
InChIInChI=1S/C13H14N2O3.C12H12N2O2/c1-8-4-6-9(7-5-8)10-12(18-3)11(13(16)17)15(2)14-10;1-7-3-5-9(6-4-7)11-12(16)10(8(2)15)13-14-11/h4-7H,1-3H3,(H,16,17);3-6,16H,1-2H3,(H,13,14)
InChIKeyVQCXGFYCMKEVFK-UHFFFAOYSA-N
MW462.51 g/mol
LogP4.40
Rot. Bonds5

About 1-[4-hydroxy-3-(4-methylphenyl)-1H-pyrazol-5-yl]ethanone;4-methoxy-1-methyl-3-(4-methylphenyl)pyrazole-5-carboxylic acid

1-[4-hydroxy-3-(4-methylphenyl)-1H-pyrazol-5-yl]ethanone;4-methoxy-1-methyl-3-(4-methylphenyl)pyrazole-5-carboxylic acid (PubChem CID 161368375) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is 1-[4-hydroxy-3-(4-methylphenyl)-1H-pyrazol-5-yl]ethanone;4-methoxy-1-methyl-3-(4-methylphenyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[4-hydroxy-3-(4-methylphenyl)-1H-pyrazol-5-yl]ethanone;4-methoxy-1-methyl-3-(4-methylphenyl)pyrazole-5-carboxylic acid
PubChem CID161368375
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name1-[4-hydroxy-3-(4-methylphenyl)-1H-pyrazol-5-yl]ethanone;4-methoxy-1-methyl-3-(4-methylphenyl)pyrazole-5-carboxylic acid
SMILESCC(=O)c1[nH]nc(-c2ccc(C)cc2)c1O.COc1c(-c2ccc(C)cc2)nn(C)c1C(=O)O
InChIInChI=1S/C13H14N2O3.C12H12N2O2/c1-8-4-6-9(7-5-8)10-12(18-3)11(13(16)17)15(2)14-10;1-7-3-5-9(6-4-7)11-12(16)10(8(2)15)13-14-11/h4-7H,1-3H3,(H,16,17);3-6,16H,1-2H3,(H,13,14)
InChIKeyVQCXGFYCMKEVFK-UHFFFAOYSA-N
XLogP4.40
TPSA130.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-3-(4-methylphenyl)-1H-pyrazol-5-yl]ethanone;4-methoxy-1-methyl-3-(4-methylphenyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-[4-hydroxy-3-(4-methylphenyl)-1H-pyrazol-5-yl]ethanone;4-methoxy-1-methyl-3-(4-methylphenyl)pyrazole-5-carboxylic acid (CID 161368375) is 1-[4-hydroxy-3-(4-methylphenyl)-1H-pyrazol-5-yl]ethanone;4-methoxy-1-methyl-3-(4-methylphenyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-[4-hydroxy-3-(4-methylphenyl)-1H-pyrazol-5-yl]ethanone;4-methoxy-1-methyl-3-(4-methylphenyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-[4-hydroxy-3-(4-methylphenyl)-1H-pyrazol-5-yl]ethanone;4-methoxy-1-methyl-3-(4-methylphenyl)pyrazole-5-carboxylic acid is CC(=O)c1[nH]nc(-c2ccc(C)cc2)c1O.COc1c(-c2ccc(C)cc2)nn(C)c1C(=O)O.
What is the InChIKey of 1-[4-hydroxy-3-(4-methylphenyl)-1H-pyrazol-5-yl]ethanone;4-methoxy-1-methyl-3-(4-methylphenyl)pyrazole-5-carboxylic acid?
The InChIKey is VQCXGFYCMKEVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3.C12H12N2O2/c1-8-4-6-9(7-5-8)10-12(18-3)11(13(16)17)15(2)14-10;1-7-3-5-9(6-4-7)11-12(16)10(8(2)15)13-14-11/h4-7H,1-3H3,(H,16,17);3-6,16H,1-2H3,(H,13,14).
What are the key properties of 1-[4-hydroxy-3-(4-methylphenyl)-1H-pyrazol-5-yl]ethanone;4-methoxy-1-methyl-3-(4-methylphenyl)pyrazole-5-carboxylic acid?
1-[4-hydroxy-3-(4-methylphenyl)-1H-pyrazol-5-yl]ethanone;4-methoxy-1-methyl-3-(4-methylphenyl)pyrazole-5-carboxylic acid has a molecular weight of 462.51 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-3-(4-methylphenyl)-1H-pyrazol-5-yl]ethanone;4-methoxy-1-methyl-3-(4-methylphenyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 161368375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).