2-[1-[(4-bromophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid

C16H19BrN2O2 — CID 79219433

IUPAC2-[1-[(4-bromophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(Br)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C16H19BrN2O2/c1-3-14-13(9-16(20)21)15(4-2)19(18-14)10-11-5-7-12(17)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,20,21)
InChIKeyULOLFZBILHMIJF-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.45
Rot. Bonds6

About 2-[1-[(4-bromophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid

2-[1-[(4-bromophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 79219433) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 2-[1-[(4-bromophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-bromophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID79219433
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name2-[1-[(4-bromophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(Br)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C16H19BrN2O2/c1-3-14-13(9-16(20)21)15(4-2)19(18-14)10-11-5-7-12(17)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,20,21)
InChIKeyULOLFZBILHMIJF-UHFFFAOYSA-N
XLogP3.45
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-Benzyl-3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 783977
2-[1-[(3-Bromophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 70687924
(3,5-Dimethyl-1-{4-[(E)-2-(4-trifluoromethyl-phenyl)-vinyl]-benzyl}-1H-pyrazol-4-yl)-acetic acid
CID 58071668
2-[1-[[4-(2,2-Dimethylpropanoylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071685
2-[3,5-Diethyl-1-[[4-(2-methylpropanoylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071785
(1-Benzyl-3,5-dimethyl-1H-pyrazol-4-yl)-acetic acid
CID 1080743
2-(3-(4-bromophenyl)-1-phenyl-1H-pyrazol-4-yl)acetic acid
CID 14770004
(4-phenyl-3,6-dihydropyridin-1(2H)-yl)(1,3,5-trimethyl-1H-pyrazol-4-yl)acetic acid
CID 72914716
(3S,4R)-4-(4-bromophenyl)-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 136583301
2-[1-[[4-[2-(4-Bromo-3-fluorophenyl)acetyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071683
2-[1-[[4-[2-(3-Bromo-4-fluorophenyl)acetyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071819
2-[3,5-Dimethyl-1-[[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 66707589

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-bromophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[(4-bromophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 79219433) is 2-[1-[(4-bromophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-bromophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-bromophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(Br)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[(4-bromophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is ULOLFZBILHMIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-3-14-13(9-16(20)21)15(4-2)19(18-14)10-11-5-7-12(17)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,20,21).
What are the key properties of 2-[1-[(4-bromophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[(4-bromophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 351.24 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 79219433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).