3-[1-[(2-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid

C16H19BrN2O2 — CID 65296472

IUPAC3-[1-[(2-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid
SMILESCc1nn(Cc2ccccc2Br)c(C)c1CC(C)C(=O)O
InChIInChI=1S/C16H19BrN2O2/c1-10(16(20)21)8-14-11(2)18-19(12(14)3)9-13-6-4-5-7-15(13)17/h4-7,10H,8-9H2,1-3H3,(H,20,21)
InChIKeyUIURIJDRJLHXTC-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.57
Rot. Bonds5

About 3-[1-[(2-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid

3-[1-[(2-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid (PubChem CID 65296472) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 3-[1-[(2-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-[(2-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid
PubChem CID65296472
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name3-[1-[(2-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid
SMILESCc1nn(Cc2ccccc2Br)c(C)c1CC(C)C(=O)O
InChIInChI=1S/C16H19BrN2O2/c1-10(16(20)21)8-14-11(2)18-19(12(14)3)9-13-6-4-5-7-15(13)17/h4-7,10H,8-9H2,1-3H3,(H,20,21)
InChIKeyUIURIJDRJLHXTC-UHFFFAOYSA-N
XLogP3.57
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(2-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanol
CID 43647395
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2-methylpropanoic acid
CID 65296103
3-[2-(2-bromophenyl)-4,6-dimethylpyrimidin-5-yl]-2-methylpropanoic acid
CID 65293991
3-[1-[(2-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 115069748
3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-methylpropan-1-amine
CID 79225297
2-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoic acid
CID 63272364
1-[(2-bromophenyl)methyl]-5-chloro-3-methyl-4-propan-2-ylpyrazole
CID 66015913
3-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)-2-methylpropanoic acid
CID 65296262
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(2-bromophenyl)methyl-methylamino]acetamide
CID 24565669
3-[[2-[(2-bromophenyl)methyl]pyrazol-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122090623
3-(2-bromo-6-hydroxyphenyl)-2-methylpropanoic acid
CID 84738183
2-[1-[(2-bromo-5-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 65322784

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[1-[(2-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid (CID 65296472) is 3-[1-[(2-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-[(2-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-[(2-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid is Cc1nn(Cc2ccccc2Br)c(C)c1CC(C)C(=O)O.
What is the InChIKey of 3-[1-[(2-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid?
The InChIKey is UIURIJDRJLHXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-10(16(20)21)8-14-11(2)18-19(12(14)3)9-13-6-4-5-7-15(13)17/h4-7,10H,8-9H2,1-3H3,(H,20,21).
What are the key properties of 3-[1-[(2-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid?
3-[1-[(2-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid has a molecular weight of 351.24 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 65296472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).