3-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxylic acid

C13H12ClFN2O3 — CID 70106165

IUPAC3-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCC(C)Oc1cc(-c2cc(C(=O)O)[nH]n2)c(F)cc1Cl
InChIInChI=1S/C13H12ClFN2O3/c1-6(2)20-12-3-7(9(15)4-8(12)14)10-5-11(13(18)19)17-16-10/h3-6H,1-2H3,(H,16,17)(H,18,19)
InChIKeyHOCWWFMMQZTZLU-UHFFFAOYSA-N
MW298.70 g/mol
LogP3.35
Rot. Bonds4

About 3-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxylic acid

3-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 70106165) has the molecular formula C13H12ClFN2O3 and a molecular weight of 298.70 g/mol. Its IUPAC name is 3-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID70106165
Molecular FormulaC13H12ClFN2O3
Molecular Weight298.70 g/mol
Exact Mass298.05
IUPAC Name3-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCC(C)Oc1cc(-c2cc(C(=O)O)[nH]n2)c(F)cc1Cl
InChIInChI=1S/C13H12ClFN2O3/c1-6(2)20-12-3-7(9(15)4-8(12)14)10-5-11(13(18)19)17-16-10/h3-6H,1-2H3,(H,16,17)(H,18,19)
InChIKeyHOCWWFMMQZTZLU-UHFFFAOYSA-N
XLogP3.35
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.70
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxylic acid (CID 70106165) is 3-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxylic acid is CC(C)Oc1cc(-c2cc(C(=O)O)[nH]n2)c(F)cc1Cl.
What is the InChIKey of 3-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is HOCWWFMMQZTZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O3/c1-6(2)20-12-3-7(9(15)4-8(12)14)10-5-11(13(18)19)17-16-10/h3-6H,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxylic acid?
3-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 298.70 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 70106165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).