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

C14H15BrN2O2 — CID 84605500

IUPAC3-[3-(4-bromophenyl)-1,4-dimethylpyrazol-5-yl]propanoic acid
SMILESCc1c(-c2ccc(Br)cc2)nn(C)c1CCC(=O)O
InChIInChI=1S/C14H15BrN2O2/c1-9-12(7-8-13(18)19)17(2)16-14(9)10-3-5-11(15)6-4-10/h3-6H,7-8H2,1-2H3,(H,18,19)
InChIKeyPYKVFBVNQSGQLR-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.18
Rot. Bonds4

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

3-[3-(4-bromophenyl)-1,4-dimethylpyrazol-5-yl]propanoic acid (PubChem CID 84605500) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 3-[3-(4-bromophenyl)-1,4-dimethylpyrazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-bromophenyl)-1,4-dimethylpyrazol-5-yl]propanoic acid
PubChem CID84605500
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name3-[3-(4-bromophenyl)-1,4-dimethylpyrazol-5-yl]propanoic acid
SMILESCc1c(-c2ccc(Br)cc2)nn(C)c1CCC(=O)O
InChIInChI=1S/C14H15BrN2O2/c1-9-12(7-8-13(18)19)17(2)16-14(9)10-3-5-11(15)6-4-10/h3-6H,7-8H2,1-2H3,(H,18,19)
InChIKeyPYKVFBVNQSGQLR-UHFFFAOYSA-N
XLogP3.18
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-bromo-2-methylindazol-3-yl)propanoic acid
CID 84730630
5-(chloromethyl)-3-(4-chlorophenyl)-1,4-dimethylpyrazole
CID 69280234
3-[4-bromo-5-(2-methoxyphenyl)-2-methylpyrazol-3-yl]propanoic acid
CID 84611906
5-[4,5-bis(4-bromophenyl)-2-(4-methoxyphenyl)imidazol-1-yl]pentanoic acid
CID 170941551
3-(6-bromo-2-phenylimidazo[1,2-a]pyridin-3-yl)propanoic acid
CID 39195795
3-[5-(4-bromophenyl)-1H-pyrrol-2-yl]propanoic acid
CID 798246
3-[5-(4-bromophenyl)furan-2-yl]propanoic acid
CID 3244890
3-[1-(4-bromophenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 1320266
3-(5-bromo-1-methylpyrazol-3-yl)propanoic acid
CID 84726762
3-[5-(4-chlorophenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid
CID 82486818
4-[4-(4-bromophenyl)phenyl]butanoic acid
CID 21437969
2-[5-(5-bromo-2-fluorophenyl)-1,4-dimethylpyrazol-3-yl]acetic acid
CID 84607458

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromophenyl)-1,4-dimethylpyrazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-(4-bromophenyl)-1,4-dimethylpyrazol-5-yl]propanoic acid (CID 84605500) is 3-[3-(4-bromophenyl)-1,4-dimethylpyrazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-(4-bromophenyl)-1,4-dimethylpyrazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-(4-bromophenyl)-1,4-dimethylpyrazol-5-yl]propanoic acid is Cc1c(-c2ccc(Br)cc2)nn(C)c1CCC(=O)O.
What is the InChIKey of 3-[3-(4-bromophenyl)-1,4-dimethylpyrazol-5-yl]propanoic acid?
The InChIKey is PYKVFBVNQSGQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-9-12(7-8-13(18)19)17(2)16-14(9)10-3-5-11(15)6-4-10/h3-6H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 3-[3-(4-bromophenyl)-1,4-dimethylpyrazol-5-yl]propanoic acid?
3-[3-(4-bromophenyl)-1,4-dimethylpyrazol-5-yl]propanoic acid has a molecular weight of 323.19 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromophenyl)-1,4-dimethylpyrazol-5-yl]propanoic acid is sourced from PubChem (CID 84605500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).