5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid

C15H18N2O3 — CID 115111437

IUPAC5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1ccc(C(C)(C)CO)cc1
InChIInChI=1S/C15H18N2O3/c1-15(2,9-18)11-6-4-10(5-7-11)13-8-12(14(19)20)16-17(13)3/h4-8,18H,9H2,1-3H3,(H,19,20)
InChIKeyITUWXNQUTNIEEN-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.06
Rot. Bonds4

About 5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid

5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 115111437) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID115111437
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1ccc(C(C)(C)CO)cc1
InChIInChI=1S/C15H18N2O3/c1-15(2,9-18)11-6-4-10(5-7-11)13-8-12(14(19)20)16-17(13)3/h4-8,18H,9H2,1-3H3,(H,19,20)
InChIKeyITUWXNQUTNIEEN-UHFFFAOYSA-N
XLogP2.06
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic 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

5-[3-(2-hydroxypropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
CID 115111390
1-methyl-5-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carboxylic acid
CID 83853464
5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 71292511
5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 168912055
5-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 117461912
1-methyl-5-(4-morpholin-4-ylphenyl)pyrazole-3-carboxylic acid
CID 112710654
1-methyl-5-quinoxalin-6-ylpyrazole-3-carboxylic acid
CID 117388457
5-[4-[2-(1-hydroxycyclopropyl)ethyl]phenyl]-1-methylpyrazole-3-carboxylic acid
CID 115111419
5-[4-(1,2-dimethoxyethyl)phenyl]-1-methylpyrazole-3-carboxylic acid
CID 117468997
1-methyl-5-[4-(triazol-1-yl)phenyl]pyrazole-3-carboxylic acid
CID 117426104
5-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
CID 117449714
5-(4-tert-butylisoquinolin-7-yl)-1-methylpyrazole-3-carboxylic acid
CID 117494173

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid (CID 115111437) is 5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1ccc(C(C)(C)CO)cc1.
What is the InChIKey of 5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is ITUWXNQUTNIEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-15(2,9-18)11-6-4-10(5-7-11)13-8-12(14(19)20)16-17(13)3/h4-8,18H,9H2,1-3H3,(H,19,20).
What are the key properties of 5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid?
5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 115111437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).