1-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyrazole-3-carboxylic acid

C18H15BrN2O3 — CID 11372607

IUPAC1-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(Cc2cc(Br)ccc2OCc2ccccc2)n1
InChIInChI=1S/C18H15BrN2O3/c19-15-6-7-17(24-12-13-4-2-1-3-5-13)14(10-15)11-21-9-8-16(20-21)18(22)23/h1-10H,11-12H2,(H,22,23)
InChIKeyARWLUHPEWVBTRJ-UHFFFAOYSA-N
MW387.23 g/mol
LogP3.97
Rot. Bonds6

About 1-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyrazole-3-carboxylic acid

1-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyrazole-3-carboxylic acid (PubChem CID 11372607) has the molecular formula C18H15BrN2O3 and a molecular weight of 387.23 g/mol. Its IUPAC name is 1-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyrazole-3-carboxylic acid
PubChem CID11372607
Molecular FormulaC18H15BrN2O3
Molecular Weight387.23 g/mol
Exact Mass386.03
IUPAC Name1-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(Cc2cc(Br)ccc2OCc2ccccc2)n1
InChIInChI=1S/C18H15BrN2O3/c19-15-6-7-17(24-12-13-4-2-1-3-5-13)14(10-15)11-21-9-8-16(20-21)18(22)23/h1-10H,11-12H2,(H,22,23)
InChIKeyARWLUHPEWVBTRJ-UHFFFAOYSA-N
XLogP3.97
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-Bromo-2-{[(2,4-difluorophenyl)methyl]oxy}phenyl)methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 11189804
EP1-antagonist-1
CID 11340370
Sodium 1-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylate
CID 46926351
1-[(4-bromophenoxy)methyl]-1H-pyrazole-3-carboxylic acid
CID 4436037
1-[[5-Bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11178058
1-[[5-Bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11178059
1-(2-(benzyloxy)-5-bromobenzyl)-5-methyl-1H-pyrazole-3-carboxylic acid
CID 11235004
1-[[5-Bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11269978
1-[[5-Bromo-2-[(3-bromophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11271578
1-[[5-Bromo-2-[(2-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11281855
1-[[5-Bromo-2-[(3-chlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11305124
1-[(5-Bromo-2-phenylmethoxyphenyl)methyl]-5-thiophen-2-ylpyrazole-3-carboxylic acid
CID 11317344

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyrazole-3-carboxylic acid (CID 11372607) is 1-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(Cc2cc(Br)ccc2OCc2ccccc2)n1.
What is the InChIKey of 1-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyrazole-3-carboxylic acid?
The InChIKey is ARWLUHPEWVBTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O3/c19-15-6-7-17(24-12-13-4-2-1-3-5-13)14(10-15)11-21-9-8-16(20-21)18(22)23/h1-10H,11-12H2,(H,22,23).
What are the key properties of 1-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyrazole-3-carboxylic acid?
1-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyrazole-3-carboxylic acid has a molecular weight of 387.23 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-phenylmethoxyphenyl)methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 11372607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).