4-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-phenylbutanoic acid

C15H17BrN2O2 — CID 81007945

IUPAC4-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-phenylbutanoic acid
SMILESCc1nn(C)c(CCC(C(=O)O)c2ccccc2)c1Br
InChIInChI=1S/C15H17BrN2O2/c1-10-14(16)13(18(2)17-10)9-8-12(15(19)20)11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,19,20)
InChIKeyBBTFKYCFIJMGNY-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.29
Rot. Bonds5

About 4-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-phenylbutanoic acid

4-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-phenylbutanoic acid (PubChem CID 81007945) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 4-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-phenylbutanoic acid.

Molecular Properties

Compound Name4-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-phenylbutanoic acid
PubChem CID81007945
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name4-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-phenylbutanoic acid
SMILESCc1nn(C)c(CCC(C(=O)O)c2ccccc2)c1Br
InChIInChI=1S/C15H17BrN2O2/c1-10-14(16)13(18(2)17-10)9-8-12(15(19)20)11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,19,20)
InChIKeyBBTFKYCFIJMGNY-UHFFFAOYSA-N
XLogP3.29
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-amino-3-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-phenylpropan-2-one
CID 104891130
4-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-2-phenylbutan-1-amine
CID 81027340
4-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-4-phenylbutan-2-one
CID 116598997
4-bromo-5-(3-chloro-2-methyl-3-phenylpropyl)-1,3-dimethylpyrazole
CID 104846442
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(2-bromophenyl)sulfanylpropan-2-one
CID 66143066
3-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-methoxy-1-phenylpropan-2-ol
CID 116756796
4-(1-ethylimidazol-2-yl)-2-phenylbutanoic acid
CID 81009407
4-amino-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]butanoic acid
CID 104681014
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(2-methylphenyl)butan-2-ol
CID 105108296
2-phenyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid
CID 79231907
3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(3-bromophenyl)propanoic acid
CID 79431391
(2R)-2-(4-methylphenyl)-4-phenylbutanoic acid
CID 94724465

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-phenylbutanoic acid?
The IUPAC name of 4-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-phenylbutanoic acid (CID 81007945) is 4-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-phenylbutanoic acid.
What is the SMILES notation for 4-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-phenylbutanoic acid?
The canonical SMILES for 4-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-phenylbutanoic acid is Cc1nn(C)c(CCC(C(=O)O)c2ccccc2)c1Br.
What is the InChIKey of 4-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-phenylbutanoic acid?
The InChIKey is BBTFKYCFIJMGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-10-14(16)13(18(2)17-10)9-8-12(15(19)20)11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,19,20).
What are the key properties of 4-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-phenylbutanoic acid?
4-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-phenylbutanoic acid has a molecular weight of 337.22 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-phenylbutanoic acid is sourced from PubChem (CID 81007945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).