3-[4-(4-bromo-3-methylphenyl)-3,5-dimethylpyrazol-1-yl]propanoic acid

C15H17BrN2O2 — CID 84611200

IUPAC3-[4-(4-bromo-3-methylphenyl)-3,5-dimethylpyrazol-1-yl]propanoic acid
SMILESCc1cc(-c2c(C)nn(CCC(=O)O)c2C)ccc1Br
InChIInChI=1S/C15H17BrN2O2/c1-9-8-12(4-5-13(9)16)15-10(2)17-18(11(15)3)7-6-14(19)20/h4-5,8H,6-7H2,1-3H3,(H,19,20)
InChIKeyKZPPOKPMYIMFKP-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.71
Rot. Bonds4

About 3-[4-(4-bromo-3-methylphenyl)-3,5-dimethylpyrazol-1-yl]propanoic acid

3-[4-(4-bromo-3-methylphenyl)-3,5-dimethylpyrazol-1-yl]propanoic acid (PubChem CID 84611200) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 3-[4-(4-bromo-3-methylphenyl)-3,5-dimethylpyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-bromo-3-methylphenyl)-3,5-dimethylpyrazol-1-yl]propanoic acid
PubChem CID84611200
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name3-[4-(4-bromo-3-methylphenyl)-3,5-dimethylpyrazol-1-yl]propanoic acid
SMILESCc1cc(-c2c(C)nn(CCC(=O)O)c2C)ccc1Br
InChIInChI=1S/C15H17BrN2O2/c1-9-8-12(4-5-13(9)16)15-10(2)17-18(11(15)3)7-6-14(19)20/h4-5,8H,6-7H2,1-3H3,(H,19,20)
InChIKeyKZPPOKPMYIMFKP-UHFFFAOYSA-N
XLogP3.71
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]propanoic acid
CID 82483431
3-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-fluorophenyl]propanoic acid
CID 167971233
4-(3,5-dimethyl-1-propylpyrazol-4-yl)-2-fluorobenzoic acid
CID 63805510
3-[5-(4-bromo-3-methylphenyl)furan-2-yl]propanoic acid
CID 91686816
5-(4-bromo-3,5-dimethylpyrazol-1-yl)pentanoic acid
CID 62129898
3-(5-chloro-3-methylindazol-1-yl)propanoic acid
CID 84700878
3-[5-(4-bromo-3-chlorophenyl)tetrazol-1-yl]propanoic acid
CID 81308251
3-(4-bromo-3-methylphenyl)sulfanylpropanoic acid
CID 23363323
4-(3,5-dimethyl-1-propylpyrazol-4-yl)-2-ethylaniline
CID 81289798
2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)benzoic acid
CID 65307163
2-[4-(4-ethylsulfanylphenyl)-3,5-dimethylpyrazol-1-yl]acetic acid
CID 39826171
2-[4-(4-ethoxyphenyl)-3,5-dimethylpyrazol-1-yl]acetic acid
CID 82488999

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-bromo-3-methylphenyl)-3,5-dimethylpyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-(4-bromo-3-methylphenyl)-3,5-dimethylpyrazol-1-yl]propanoic acid (CID 84611200) is 3-[4-(4-bromo-3-methylphenyl)-3,5-dimethylpyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(4-bromo-3-methylphenyl)-3,5-dimethylpyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(4-bromo-3-methylphenyl)-3,5-dimethylpyrazol-1-yl]propanoic acid is Cc1cc(-c2c(C)nn(CCC(=O)O)c2C)ccc1Br.
What is the InChIKey of 3-[4-(4-bromo-3-methylphenyl)-3,5-dimethylpyrazol-1-yl]propanoic acid?
The InChIKey is KZPPOKPMYIMFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-9-8-12(4-5-13(9)16)15-10(2)17-18(11(15)3)7-6-14(19)20/h4-5,8H,6-7H2,1-3H3,(H,19,20).
What are the key properties of 3-[4-(4-bromo-3-methylphenyl)-3,5-dimethylpyrazol-1-yl]propanoic acid?
3-[4-(4-bromo-3-methylphenyl)-3,5-dimethylpyrazol-1-yl]propanoic acid has a molecular weight of 337.22 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-bromo-3-methylphenyl)-3,5-dimethylpyrazol-1-yl]propanoic acid is sourced from PubChem (CID 84611200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).