1-(5-bromo-4-fluoro-2-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid

C13H12BrFN2O3 — CID 107592966

IUPAC1-(5-bromo-4-fluoro-2-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
SMILESCc1cc(F)c(Br)cc1-n1cc(CCO)c(C(=O)O)n1
InChIInChI=1S/C13H12BrFN2O3/c1-7-4-10(15)9(14)5-11(7)17-6-8(2-3-18)12(16-17)13(19)20/h4-6,18H,2-3H2,1H3,(H,19,20)
InChIKeyWIMWZVKVCZUSFW-UHFFFAOYSA-N
MW343.15 g/mol
LogP2.32
Rot. Bonds4

About 1-(5-bromo-4-fluoro-2-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid

1-(5-bromo-4-fluoro-2-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid (PubChem CID 107592966) has the molecular formula C13H12BrFN2O3 and a molecular weight of 343.15 g/mol. Its IUPAC name is 1-(5-bromo-4-fluoro-2-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-4-fluoro-2-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
PubChem CID107592966
Molecular FormulaC13H12BrFN2O3
Molecular Weight343.15 g/mol
Exact Mass342.00
IUPAC Name1-(5-bromo-4-fluoro-2-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
SMILESCc1cc(F)c(Br)cc1-n1cc(CCO)c(C(=O)O)n1
InChIInChI=1S/C13H12BrFN2O3/c1-7-4-10(15)9(14)5-11(7)17-6-8(2-3-18)12(16-17)13(19)20/h4-6,18H,2-3H2,1H3,(H,19,20)
InChIKeyWIMWZVKVCZUSFW-UHFFFAOYSA-N
XLogP2.32
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.15
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-4-fluoro-2-methylphenyl)-4-methylpyrazole-3-carboxylic acid
CID 107592971
1-(2-bromo-4-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 43363510
1-(3-bromo-4-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 63333756
4-(2-hydroxyethyl)-1-(2-methylsulfanylphenyl)pyrazole-3-carboxylic acid
CID 43318061
1-(2-bromo-6-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 107613679
1-(2-bromo-4-fluorophenyl)-4-(3-hydroxypropyl)pyrazole-3-carboxylic acid
CID 43318068
1-(4-fluoro-2-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 43381180
4-(2-hydroxyethyl)-1-naphthalen-1-ylpyrazole-3-carboxylic acid
CID 43318037
4-(2-hydroxyethyl)-1-(1-methylpyrazol-4-yl)pyrazole-3-carboxylic acid
CID 79779719
4-(2-hydroxyethyl)-1-(3-methylsulfanylphenyl)pyrazole-3-carboxylic acid
CID 43135272
1-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 43173419
4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carboxylic acid
CID 116818670

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-fluoro-2-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(5-bromo-4-fluoro-2-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid (CID 107592966) is 1-(5-bromo-4-fluoro-2-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-4-fluoro-2-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(5-bromo-4-fluoro-2-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid is Cc1cc(F)c(Br)cc1-n1cc(CCO)c(C(=O)O)n1.
What is the InChIKey of 1-(5-bromo-4-fluoro-2-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid?
The InChIKey is WIMWZVKVCZUSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O3/c1-7-4-10(15)9(14)5-11(7)17-6-8(2-3-18)12(16-17)13(19)20/h4-6,18H,2-3H2,1H3,(H,19,20).
What are the key properties of 1-(5-bromo-4-fluoro-2-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid?
1-(5-bromo-4-fluoro-2-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid has a molecular weight of 343.15 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-fluoro-2-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 107592966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).