2-[4-[[3-butyl-5-(hydroxymethyl)-1-methylpyrazol-4-yl]methyl]phenyl]benzoic acid

C23H26N2O3 — CID 67939623

IUPAC2-[4-[[3-butyl-5-(hydroxymethyl)-1-methylpyrazol-4-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nn(C)c(CO)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H26N2O3/c1-3-4-9-21-20(22(15-26)25(2)24-21)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)23(27)28/h5-8,10-13,26H,3-4,9,14-15H2,1-2H3,(H,27,28)
InChIKeyQXUWXGYSLJGHHS-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.21
Rot. Bonds8

About 2-[4-[[3-butyl-5-(hydroxymethyl)-1-methylpyrazol-4-yl]methyl]phenyl]benzoic acid

2-[4-[[3-butyl-5-(hydroxymethyl)-1-methylpyrazol-4-yl]methyl]phenyl]benzoic acid (PubChem CID 67939623) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-[4-[[3-butyl-5-(hydroxymethyl)-1-methylpyrazol-4-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[3-butyl-5-(hydroxymethyl)-1-methylpyrazol-4-yl]methyl]phenyl]benzoic acid
PubChem CID67939623
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name2-[4-[[3-butyl-5-(hydroxymethyl)-1-methylpyrazol-4-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nn(C)c(CO)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H26N2O3/c1-3-4-9-21-20(22(15-26)25(2)24-21)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)23(27)28/h5-8,10-13,26H,3-4,9,14-15H2,1-2H3,(H,27,28)
InChIKeyQXUWXGYSLJGHHS-UHFFFAOYSA-N
XLogP4.21
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[3-butyl-5-(hydroxymethyl)-1-methylpyrazol-4-yl]methyl]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-butyl-1-methyl-4-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]pyrazol-5-yl]methanol
CID 10483024
2-[4-[(2,4-dibutyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
CID 135892621
2-[4-[(4-butyl-2-ethyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
CID 135481874
2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
CID 10815565
2-[4-[[2-butyl-5-(carboxymethyl)-6-[[4-(2-carboxyphenyl)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]benzoic acid
CID 19001352
2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 10449557
2-(4-octylphenyl)benzoic acid
CID 23035037
2-[4-[(5-butyl-2-hydroxy-3-methyl-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid
CID 135976779
tert-butyl 2-[4-[(2-butylpyrazolo[1,5-a]pyridin-3-yl)methyl]phenyl]benzoate
CID 19032470
2-[4-[[4-butyl-2-(methylaminosulfanylcarbonylamino)-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid
CID 135556644
5-[[4-butyl-6-(hydroxymethyl)-2-methylpyrimidin-5-yl]methyl]-2-phenylbenzoic acid
CID 67793422
2-[4-[[3-butyl-5-oxo-1-(2-phenylethyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 90812924

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-butyl-5-(hydroxymethyl)-1-methylpyrazol-4-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[3-butyl-5-(hydroxymethyl)-1-methylpyrazol-4-yl]methyl]phenyl]benzoic acid (CID 67939623) is 2-[4-[[3-butyl-5-(hydroxymethyl)-1-methylpyrazol-4-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[3-butyl-5-(hydroxymethyl)-1-methylpyrazol-4-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[3-butyl-5-(hydroxymethyl)-1-methylpyrazol-4-yl]methyl]phenyl]benzoic acid is CCCCc1nn(C)c(CO)c1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[3-butyl-5-(hydroxymethyl)-1-methylpyrazol-4-yl]methyl]phenyl]benzoic acid?
The InChIKey is QXUWXGYSLJGHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-3-4-9-21-20(22(15-26)25(2)24-21)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)23(27)28/h5-8,10-13,26H,3-4,9,14-15H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-[[3-butyl-5-(hydroxymethyl)-1-methylpyrazol-4-yl]methyl]phenyl]benzoic acid?
2-[4-[[3-butyl-5-(hydroxymethyl)-1-methylpyrazol-4-yl]methyl]phenyl]benzoic acid has a molecular weight of 378.47 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-butyl-5-(hydroxymethyl)-1-methylpyrazol-4-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 67939623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).