1-(2-bromo-4-fluorophenyl)-4-(3-hydroxypropyl)pyrazole-3-carboxylic acid

C13H12BrFN2O3 — CID 43318068

IUPAC1-(2-bromo-4-fluorophenyl)-4-(3-hydroxypropyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(F)cc2Br)cc1CCCO
InChIInChI=1S/C13H12BrFN2O3/c14-10-6-9(15)3-4-11(10)17-7-8(2-1-5-18)12(16-17)13(19)20/h3-4,6-7,18H,1-2,5H2,(H,19,20)
InChIKeyATIVADAISIBRAR-UHFFFAOYSA-N
MW343.15 g/mol
LogP2.40
Rot. Bonds5

About 1-(2-bromo-4-fluorophenyl)-4-(3-hydroxypropyl)pyrazole-3-carboxylic acid

1-(2-bromo-4-fluorophenyl)-4-(3-hydroxypropyl)pyrazole-3-carboxylic acid (PubChem CID 43318068) has the molecular formula C13H12BrFN2O3 and a molecular weight of 343.15 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-4-(3-hydroxypropyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-4-(3-hydroxypropyl)pyrazole-3-carboxylic acid
PubChem CID43318068
Molecular FormulaC13H12BrFN2O3
Molecular Weight343.15 g/mol
Exact Mass342.00
IUPAC Name1-(2-bromo-4-fluorophenyl)-4-(3-hydroxypropyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(F)cc2Br)cc1CCCO
InChIInChI=1S/C13H12BrFN2O3/c14-10-6-9(15)3-4-11(10)17-7-8(2-1-5-18)12(16-17)13(19)20/h3-4,6-7,18H,1-2,5H2,(H,19,20)
InChIKeyATIVADAISIBRAR-UHFFFAOYSA-N
XLogP2.40
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.15
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-(2-ethylphenyl)-4-(3-hydroxypropyl)pyrazole-3-carboxylic acid
CID 43318004
1-(5-bromo-4-fluoro-2-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 107592966
1-(2-bromo-6-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 107613679
1-(2,4-difluorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid
CID 63952437
1-(3-bromo-4-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 63333756
1-(2,4-difluorophenyl)-4-hydroxypyrazole-3-carboxylic acid
CID 43133814
4-(2-hydroxyethyl)-1-naphthalen-1-ylpyrazole-3-carboxylic acid
CID 43318037
1-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 43173419
1-[2-[2-(dimethylamino)ethyl]-4-fluorophenyl]-4-ethoxypyrazole-3-carboxylic acid
CID 66611798
1-(2-bromo-4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652600

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-4-(3-hydroxypropyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-4-(3-hydroxypropyl)pyrazole-3-carboxylic acid (CID 43318068) is 1-(2-bromo-4-fluorophenyl)-4-(3-hydroxypropyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-4-(3-hydroxypropyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-4-(3-hydroxypropyl)pyrazole-3-carboxylic acid is O=C(O)c1nn(-c2ccc(F)cc2Br)cc1CCCO.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-4-(3-hydroxypropyl)pyrazole-3-carboxylic acid?
The InChIKey is ATIVADAISIBRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O3/c14-10-6-9(15)3-4-11(10)17-7-8(2-1-5-18)12(16-17)13(19)20/h3-4,6-7,18H,1-2,5H2,(H,19,20).
What are the key properties of 1-(2-bromo-4-fluorophenyl)-4-(3-hydroxypropyl)pyrazole-3-carboxylic acid?
1-(2-bromo-4-fluorophenyl)-4-(3-hydroxypropyl)pyrazole-3-carboxylic acid has a molecular weight of 343.15 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-4-(3-hydroxypropyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 43318068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).