1-(4-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)pyrazole-4-carboxylic acid

C17H13BrN2O4 — CID 155816499

IUPAC1-(4-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)pyrazole-4-carboxylic acid
SMILESCOc1cc(-c2nn(-c3ccc(Br)cc3)cc2C(=O)O)ccc1O
InChIInChI=1S/C17H13BrN2O4/c1-24-15-8-10(2-7-14(15)21)16-13(17(22)23)9-20(19-16)12-5-3-11(18)4-6-12/h2-9,21H,1H3,(H,22,23)
InChIKeyGFEOBVUUHJQNRI-UHFFFAOYSA-N
MW389.21 g/mol
LogP3.71
Rot. Bonds4

About 1-(4-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)pyrazole-4-carboxylic acid

1-(4-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)pyrazole-4-carboxylic acid (PubChem CID 155816499) has the molecular formula C17H13BrN2O4 and a molecular weight of 389.21 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)pyrazole-4-carboxylic acid
PubChem CID155816499
Molecular FormulaC17H13BrN2O4
Molecular Weight389.21 g/mol
Exact Mass388.01
IUPAC Name1-(4-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)pyrazole-4-carboxylic acid
SMILESCOc1cc(-c2nn(-c3ccc(Br)cc3)cc2C(=O)O)ccc1O
InChIInChI=1S/C17H13BrN2O4/c1-24-15-8-10(2-7-14(15)21)16-13(17(22)23)9-20(19-16)12-5-3-11(18)4-6-12/h2-9,21H,1H3,(H,22,23)
InChIKeyGFEOBVUUHJQNRI-UHFFFAOYSA-N
XLogP3.71
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)pyrazole-4-carboxylic acid (CID 155816499) is 1-(4-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)pyrazole-4-carboxylic acid is COc1cc(-c2nn(-c3ccc(Br)cc3)cc2C(=O)O)ccc1O.
What is the InChIKey of 1-(4-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)pyrazole-4-carboxylic acid?
The InChIKey is GFEOBVUUHJQNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O4/c1-24-15-8-10(2-7-14(15)21)16-13(17(22)23)9-20(19-16)12-5-3-11(18)4-6-12/h2-9,21H,1H3,(H,22,23).
What are the key properties of 1-(4-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)pyrazole-4-carboxylic acid?
1-(4-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)pyrazole-4-carboxylic acid has a molecular weight of 389.21 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 155816499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).