1-[[5-bromo-2-[(2-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid

C20H19BrN2O4 — CID 11281855

IUPAC1-[[5-bromo-2-[(2-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCOc1ccccc1COc1ccc(Br)cc1Cn1nc(C(=O)O)cc1C
InChIInChI=1S/C20H19BrN2O4/c1-13-9-17(20(24)25)22-23(13)11-15-10-16(21)7-8-19(15)27-12-14-5-3-4-6-18(14)26-2/h3-10H,11-12H2,1-2H3,(H,24,25)
InChIKeyDZOLIOOSQOWBAR-UHFFFAOYSA-N
MW431.29 g/mol
LogP4.29
Rot. Bonds7

About 1-[[5-bromo-2-[(2-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid

1-[[5-bromo-2-[(2-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid (PubChem CID 11281855) has the molecular formula C20H19BrN2O4 and a molecular weight of 431.29 g/mol. Its IUPAC name is 1-[[5-bromo-2-[(2-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-bromo-2-[(2-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
PubChem CID11281855
Molecular FormulaC20H19BrN2O4
Molecular Weight431.29 g/mol
Exact Mass430.05
IUPAC Name1-[[5-bromo-2-[(2-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCOc1ccccc1COc1ccc(Br)cc1Cn1nc(C(=O)O)cc1C
InChIInChI=1S/C20H19BrN2O4/c1-13-9-17(20(24)25)22-23(13)11-15-10-16(21)7-8-19(15)27-12-14-5-3-4-6-18(14)26-2/h3-10H,11-12H2,1-2H3,(H,24,25)
InChIKeyDZOLIOOSQOWBAR-UHFFFAOYSA-N
XLogP4.29
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[[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-[(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
1-[[5-Bromo-2-[(3-nitrophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11339792
1-[(5-Bromo-2-phenylmethoxyphenyl)methyl]pyrazole-3-carboxylic acid
CID 11372607

Frequently Asked Questions

What is the IUPAC name of 1-[[5-bromo-2-[(2-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[[5-bromo-2-[(2-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid (CID 11281855) is 1-[[5-bromo-2-[(2-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[[5-bromo-2-[(2-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[[5-bromo-2-[(2-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid is COc1ccccc1COc1ccc(Br)cc1Cn1nc(C(=O)O)cc1C.
What is the InChIKey of 1-[[5-bromo-2-[(2-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid?
The InChIKey is DZOLIOOSQOWBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O4/c1-13-9-17(20(24)25)22-23(13)11-15-10-16(21)7-8-19(15)27-12-14-5-3-4-6-18(14)26-2/h3-10H,11-12H2,1-2H3,(H,24,25).
What are the key properties of 1-[[5-bromo-2-[(2-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid?
1-[[5-bromo-2-[(2-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid has a molecular weight of 431.29 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-bromo-2-[(2-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 11281855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).