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

C13H13BrN2O3 — CID 43363510

IUPAC1-(2-bromo-4-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
SMILESCc1ccc(-n2cc(CCO)c(C(=O)O)n2)c(Br)c1
InChIInChI=1S/C13H13BrN2O3/c1-8-2-3-11(10(14)6-8)16-7-9(4-5-17)12(15-16)13(18)19/h2-3,6-7,17H,4-5H2,1H3,(H,18,19)
InChIKeyRRXFPRRDFKDSMD-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.18
Rot. Bonds4

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

1-(2-bromo-4-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid (PubChem CID 43363510) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
PubChem CID43363510
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name1-(2-bromo-4-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
SMILESCc1ccc(-n2cc(CCO)c(C(=O)O)n2)c(Br)c1
InChIInChI=1S/C13H13BrN2O3/c1-8-2-3-11(10(14)6-8)16-7-9(4-5-17)12(15-16)13(18)19/h2-3,6-7,17H,4-5H2,1H3,(H,18,19)
InChIKeyRRXFPRRDFKDSMD-UHFFFAOYSA-N
XLogP2.18
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
4-(2-hydroxyethyl)-1-naphthalen-1-ylpyrazole-3-carboxylic acid
CID 43318037
1-(4-fluoro-2-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 43381180
1-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 43173419
1-(2-bromo-6-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 107613679
1-(2-ethylphenyl)-4-(3-hydroxypropyl)pyrazole-3-carboxylic acid
CID 43318004
1-(3-ethylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 43318058
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
4-(2-hydroxyethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazole-3-carboxylic acid
CID 43318002

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid (CID 43363510) is 1-(2-bromo-4-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid is Cc1ccc(-n2cc(CCO)c(C(=O)O)n2)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid?
The InChIKey is RRXFPRRDFKDSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-8-2-3-11(10(14)6-8)16-7-9(4-5-17)12(15-16)13(18)19/h2-3,6-7,17H,4-5H2,1H3,(H,18,19).
What are the key properties of 1-(2-bromo-4-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid?
1-(2-bromo-4-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid has a molecular weight of 325.16 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 43363510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).