5-(3-chloro-2-hydroxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid

C14H15ClN2O3 — CID 137003429

IUPAC5-(3-chloro-2-hydroxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCC(C)c1cc(Cl)c(O)c(-c2cc(C(=O)O)nn2C)c1
InChIInChI=1S/C14H15ClN2O3/c1-7(2)8-4-9(13(18)10(15)5-8)12-6-11(14(19)20)16-17(12)3/h4-7,18H,1-3H3,(H,19,20)
InChIKeyPIBHBPHWDYDEIT-UHFFFAOYSA-N
MW294.74 g/mol
LogP3.27
Rot. Bonds3

About 5-(3-chloro-2-hydroxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid

5-(3-chloro-2-hydroxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 137003429) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is 5-(3-chloro-2-hydroxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloro-2-hydroxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID137003429
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC Name5-(3-chloro-2-hydroxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCC(C)c1cc(Cl)c(O)c(-c2cc(C(=O)O)nn2C)c1
InChIInChI=1S/C14H15ClN2O3/c1-7(2)8-4-9(13(18)10(15)5-8)12-6-11(14(19)20)16-17(12)3/h4-7,18H,1-3H3,(H,19,20)
InChIKeyPIBHBPHWDYDEIT-UHFFFAOYSA-N
XLogP3.27
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-chloro-5-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136992118
5-(2-chloro-3-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117420559
5-(5-chloro-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136992126
5-(3-fluoro-2-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998100
1-methyl-5-(3-propan-2-ylphenyl)pyrazole-3-carboxylic acid
CID 117362743
5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 168912055
5-(5-chloro-2-fluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117425068
5-(3-chloro-4-methoxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117493585
5-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136966464
5-(2-chloro-3,5-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117416122
5-(2-chloro-3-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117380089
5-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-1-methylpyrazole-3-carboxylic acid
CID 135547041

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2-hydroxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(3-chloro-2-hydroxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid (CID 137003429) is 5-(3-chloro-2-hydroxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(3-chloro-2-hydroxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(3-chloro-2-hydroxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid is CC(C)c1cc(Cl)c(O)c(-c2cc(C(=O)O)nn2C)c1.
What is the InChIKey of 5-(3-chloro-2-hydroxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is PIBHBPHWDYDEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c1-7(2)8-4-9(13(18)10(15)5-8)12-6-11(14(19)20)16-17(12)3/h4-7,18H,1-3H3,(H,19,20).
What are the key properties of 5-(3-chloro-2-hydroxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid?
5-(3-chloro-2-hydroxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 294.74 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2-hydroxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 137003429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).