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

C15H17BrN2O2 — CID 63276901

IUPAC3-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILESCc1nn(Cc2cccc(Br)c2)c(C)c1CCC(=O)O
InChIInChI=1S/C15H17BrN2O2/c1-10-14(6-7-15(19)20)11(2)18(17-10)9-12-4-3-5-13(16)8-12/h3-5,8H,6-7,9H2,1-2H3,(H,19,20)
InChIKeyIQWWKVJFJUIRNA-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.33
Rot. Bonds5

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

3-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid (PubChem CID 63276901) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 3-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
PubChem CID63276901
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name3-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILESCc1nn(Cc2cccc(Br)c2)c(C)c1CCC(=O)O
InChIInChI=1S/C15H17BrN2O2/c1-10-14(6-7-15(19)20)11(2)18(17-10)9-12-4-3-5-13(16)8-12/h3-5,8H,6-7,9H2,1-2H3,(H,19,20)
InChIKeyIQWWKVJFJUIRNA-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 63278969
ethyl 2-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate
CID 63276296
1-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 43647688
3-[1-[(2-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 115069748
4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid
CID 19585650
3-[1-(3-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
CID 43327669
3-[1-[(3-bromophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460638
2-[1-[(3-bromophenyl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 61410377
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
CID 783981
1-[(3-bromophenyl)methyl]-5-methylpyrazol-3-amine
CID 63276741
1-benzyl-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole
CID 13433139
3-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-amine
CID 79225299

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid (CID 63276901) is 3-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid is Cc1nn(Cc2cccc(Br)c2)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid?
The InChIKey is IQWWKVJFJUIRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-10-14(6-7-15(19)20)11(2)18(17-10)9-12-4-3-5-13(16)8-12/h3-5,8H,6-7,9H2,1-2H3,(H,19,20).
What are the key properties of 3-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid?
3-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid has a molecular weight of 337.22 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid is sourced from PubChem (CID 63276901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).