2-[(2-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)propanoic acid

C14H15BrN2O2 — CID 55040758

IUPAC2-[(2-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)propanoic acid
SMILESCn1cc(CC(Cc2ccccc2Br)C(=O)O)cn1
InChIInChI=1S/C14H15BrN2O2/c1-17-9-10(8-16-17)6-12(14(18)19)7-11-4-2-3-5-13(11)15/h2-5,8-9,12H,6-7H2,1H3,(H,18,19)
InChIKeyTWIZAWOZSOGGDD-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.67
Rot. Bonds5

About 2-[(2-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)propanoic acid

2-[(2-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)propanoic acid (PubChem CID 55040758) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)propanoic acid
PubChem CID55040758
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name2-[(2-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)propanoic acid
SMILESCn1cc(CC(Cc2ccccc2Br)C(=O)O)cn1
InChIInChI=1S/C14H15BrN2O2/c1-17-9-10(8-16-17)6-12(14(18)19)7-11-4-2-3-5-13(11)15/h2-5,8-9,12H,6-7H2,1H3,(H,18,19)
InChIKeyTWIZAWOZSOGGDD-UHFFFAOYSA-N
XLogP2.67
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(aminomethyl)-3-(1-methylpyrazol-4-yl)propanoic acid
CID 29061487
2-[(2-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)-N-propan-2-ylpropan-1-amine
CID 62516151
2-[(2-bromophenyl)methyl]-3-(3,5-difluorophenyl)propanoic acid
CID 105404757
2-[(2-bromophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)butan-1-amine
CID 103014397
2-[(2-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793232
2-[(2-bromophenyl)methyl]-4-methylpentanoic acid;hydrochloride
CID 67084816
2-[(2-bromophenyl)methyl]-3-ethoxypropanoic acid
CID 103984138
(Z)-2-[(2-bromophenyl)methyl]-5-chloro-4-methylpent-4-enoic acid
CID 106439362
4-[3-bromo-2-(2-bromophenyl)propyl]-1-methylpyrazole
CID 79454417
2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;hydrochloride
CID 156589324
3-methyl-2-[(1-methylpyrazol-4-yl)methyl]butanoic acid
CID 62126220
2-[(2-bromophenyl)methyl]-4-methylhexanoic acid
CID 63401905

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)propanoic acid?
The IUPAC name of 2-[(2-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)propanoic acid (CID 55040758) is 2-[(2-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)propanoic acid.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)propanoic acid?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)propanoic acid is Cn1cc(CC(Cc2ccccc2Br)C(=O)O)cn1.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)propanoic acid?
The InChIKey is TWIZAWOZSOGGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-17-9-10(8-16-17)6-12(14(18)19)7-11-4-2-3-5-13(11)15/h2-5,8-9,12H,6-7H2,1H3,(H,18,19).
What are the key properties of 2-[(2-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)propanoic acid?
2-[(2-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)propanoic acid has a molecular weight of 323.19 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-3-(1-methylpyrazol-4-yl)propanoic acid is sourced from PubChem (CID 55040758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).