1-[4-[2-(hydroxymethyl)-5-methylphenyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid

C20H20N2O3 — CID 167938669

IUPAC1-[4-[2-(hydroxymethyl)-5-methylphenyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCc1ccc(CO)c(-c2ccc(-n3nc(C)c(C(=O)O)c3C)cc2)c1
InChIInChI=1S/C20H20N2O3/c1-12-4-5-16(11-23)18(10-12)15-6-8-17(9-7-15)22-14(3)19(20(24)25)13(2)21-22/h4-10,23H,11H2,1-3H3,(H,24,25)
InChIKeyXUMVLCMBBDSZHC-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.66
Rot. Bonds4

About 1-[4-[2-(hydroxymethyl)-5-methylphenyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid

1-[4-[2-(hydroxymethyl)-5-methylphenyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid (PubChem CID 167938669) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-[4-[2-(hydroxymethyl)-5-methylphenyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-(hydroxymethyl)-5-methylphenyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid
PubChem CID167938669
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name1-[4-[2-(hydroxymethyl)-5-methylphenyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCc1ccc(CO)c(-c2ccc(-n3nc(C)c(C(=O)O)c3C)cc2)c1
InChIInChI=1S/C20H20N2O3/c1-12-4-5-16(11-23)18(10-12)15-6-8-17(9-7-15)22-14(3)19(20(24)25)13(2)21-22/h4-10,23H,11H2,1-3H3,(H,24,25)
InChIKeyXUMVLCMBBDSZHC-UHFFFAOYSA-N
XLogP3.66
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(hydroxymethyl)-5-methylphenyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-[2-(hydroxymethyl)-5-methylphenyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid (CID 167938669) is 1-[4-[2-(hydroxymethyl)-5-methylphenyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-[2-(hydroxymethyl)-5-methylphenyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-[2-(hydroxymethyl)-5-methylphenyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid is Cc1ccc(CO)c(-c2ccc(-n3nc(C)c(C(=O)O)c3C)cc2)c1.
What is the InChIKey of 1-[4-[2-(hydroxymethyl)-5-methylphenyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The InChIKey is XUMVLCMBBDSZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-12-4-5-16(11-23)18(10-12)15-6-8-17(9-7-15)22-14(3)19(20(24)25)13(2)21-22/h4-10,23H,11H2,1-3H3,(H,24,25).
What are the key properties of 1-[4-[2-(hydroxymethyl)-5-methylphenyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid?
1-[4-[2-(hydroxymethyl)-5-methylphenyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(hydroxymethyl)-5-methylphenyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 167938669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).