1-(2-bromo-6-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid

C12H9BrClFN2O3 — CID 107613679

IUPAC1-(2-bromo-6-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2c(Cl)cc(F)cc2Br)cc1CCO
InChIInChI=1S/C12H9BrClFN2O3/c13-8-3-7(15)4-9(14)11(8)17-5-6(1-2-18)10(16-17)12(19)20/h3-5,18H,1-2H2,(H,19,20)
InChIKeyDOQYHTNZCNXKPA-UHFFFAOYSA-N
MW363.57 g/mol
LogP2.66
Rot. Bonds4

About 1-(2-bromo-6-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid

1-(2-bromo-6-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid (PubChem CID 107613679) has the molecular formula C12H9BrClFN2O3 and a molecular weight of 363.57 g/mol. Its IUPAC name is 1-(2-bromo-6-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-6-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
PubChem CID107613679
Molecular FormulaC12H9BrClFN2O3
Molecular Weight363.57 g/mol
Exact Mass361.95
IUPAC Name1-(2-bromo-6-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2c(Cl)cc(F)cc2Br)cc1CCO
InChIInChI=1S/C12H9BrClFN2O3/c13-8-3-7(15)4-9(14)11(8)17-5-6(1-2-18)10(16-17)12(19)20/h3-5,18H,1-2H2,(H,19,20)
InChIKeyDOQYHTNZCNXKPA-UHFFFAOYSA-N
XLogP2.66
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.57
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 107617181
1-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 43173419
1-(5-bromo-4-fluoro-2-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 107592966
1-(2-bromo-4-fluorophenyl)-4-(3-hydroxypropyl)pyrazole-3-carboxylic acid
CID 43318068
1-(3-bromo-4-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 63333756
1-(2-bromo-4-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 43363510
1-(4-fluoro-2-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 43381180
1-(3-chloro-4-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 82865897
4-(2-hydroxyethyl)-1-(2-methylsulfanylphenyl)pyrazole-3-carboxylic acid
CID 43318061
4-(2-hydroxyethyl)-1-(1-methylpyrazol-4-yl)pyrazole-3-carboxylic acid
CID 79779719
[4-(2-bromo-6-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]methanol
CID 107617995
4-(2-hydroxyethyl)-1-(3-methylsulfanylphenyl)pyrazole-3-carboxylic acid
CID 43135272

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(2-bromo-6-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid (CID 107613679) is 1-(2-bromo-6-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-6-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2-bromo-6-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid is O=C(O)c1nn(-c2c(Cl)cc(F)cc2Br)cc1CCO.
What is the InChIKey of 1-(2-bromo-6-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid?
The InChIKey is DOQYHTNZCNXKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClFN2O3/c13-8-3-7(15)4-9(14)11(8)17-5-6(1-2-18)10(16-17)12(19)20/h3-5,18H,1-2H2,(H,19,20).
What are the key properties of 1-(2-bromo-6-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid?
1-(2-bromo-6-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid has a molecular weight of 363.57 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 107613679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).