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

C20H19BrN2O3 — CID 11269978

IUPAC1-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cccc(COc2ccc(Br)cc2Cn2nc(C(=O)O)cc2C)c1
InChIInChI=1S/C20H19BrN2O3/c1-13-4-3-5-15(8-13)12-26-19-7-6-17(21)10-16(19)11-23-14(2)9-18(22-23)20(24)25/h3-10H,11-12H2,1-2H3,(H,24,25)
InChIKeyYEYGLBZGRJWSSO-UHFFFAOYSA-N
MW415.29 g/mol
LogP4.59
Rot. Bonds6

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

1-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid (PubChem CID 11269978) has the molecular formula C20H19BrN2O3 and a molecular weight of 415.29 g/mol. Its IUPAC name is 1-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
PubChem CID11269978
Molecular FormulaC20H19BrN2O3
Molecular Weight415.29 g/mol
Exact Mass414.06
IUPAC Name1-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cccc(COc2ccc(Br)cc2Cn2nc(C(=O)O)cc2C)c1
InChIInChI=1S/C20H19BrN2O3/c1-13-4-3-5-15(8-13)12-26-19-7-6-17(21)10-16(19)11-23-14(2)9-18(22-23)20(24)25/h3-10H,11-12H2,1-2H3,(H,24,25)
InChIKeyYEYGLBZGRJWSSO-UHFFFAOYSA-N
XLogP4.59
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[5-bromo-2-[(3-bromophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11271578
1-[[2-[(4-chlorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11257347
1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 86688727
1-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-5-methyl-N-oxopyrazole-3-carboxamide
CID 163723525
1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carbonyl chloride
CID 87620376
1-[(4-bromophenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82307972
propylamino N-[1-[(5-bromo-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
CID 143316502
(E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42311469
1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11383800
(2S)-N-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 51993671
1-[(3-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82295044
[1-[[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]carbamic acid
CID 68910330

Frequently Asked Questions

What is the IUPAC name of 1-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid (CID 11269978) is 1-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid is Cc1cccc(COc2ccc(Br)cc2Cn2nc(C(=O)O)cc2C)c1.
What is the InChIKey of 1-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid?
The InChIKey is YEYGLBZGRJWSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O3/c1-13-4-3-5-15(8-13)12-26-19-7-6-17(21)10-16(19)11-23-14(2)9-18(22-23)20(24)25/h3-10H,11-12H2,1-2H3,(H,24,25).
What are the key properties of 1-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid?
1-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid has a molecular weight of 415.29 g/mol, XLogP of 4.59, 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-[(3-methylphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 11269978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).