1-[2-(3-bromophenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxylic acid

C15H17BrN2O2 — CID 84611172

IUPAC1-[2-(3-bromophenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxylic acid
SMILESCC(C)c1cc(C(=O)O)nn1CCc1cccc(Br)c1
InChIInChI=1S/C15H17BrN2O2/c1-10(2)14-9-13(15(19)20)17-18(14)7-6-11-4-3-5-12(16)8-11/h3-5,8-10H,6-7H2,1-2H3,(H,19,20)
InChIKeyTXPOMDMBCNLWTK-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.71
Rot. Bonds5

About 1-[2-(3-bromophenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxylic acid

1-[2-(3-bromophenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxylic acid (PubChem CID 84611172) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxylic acid
PubChem CID84611172
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name1-[2-(3-bromophenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxylic acid
SMILESCC(C)c1cc(C(=O)O)nn1CCc1cccc(Br)c1
InChIInChI=1S/C15H17BrN2O2/c1-10(2)14-9-13(15(19)20)17-18(14)7-6-11-4-3-5-12(16)8-11/h3-5,8-10H,6-7H2,1-2H3,(H,19,20)
InChIKeyTXPOMDMBCNLWTK-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-bromophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid
CID 84605285
1-[(4-chlorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid
CID 95482965
6-[(3-bromophenyl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 61414092
1-(3-bromophenyl)-4-methylpentan-3-one
CID 43175847
1-[[5-bromo-2-[(3-bromophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11271578
4-(3-bromophenyl)-2-fluorobutanoic acid
CID 84729589
1-[2-(3-bromophenyl)ethyl]piperidine-4-carboxylic acid
CID 95404985
6-(3-bromophenyl)-2-methylhexan-3-one
CID 64505952
3-[3-(3-bromophenyl)propanoyl-ethylamino]-2-methylpropanoic acid
CID 62825779
1-[(3-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylic acid
CID 162420913
4-(3-bromophenyl)-3-methylbutanoic acid
CID 67126232
1-[(4-bromophenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82307972

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-(3-bromophenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxylic acid (CID 84611172) is 1-[2-(3-bromophenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-bromophenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-bromophenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxylic acid is CC(C)c1cc(C(=O)O)nn1CCc1cccc(Br)c1.
What is the InChIKey of 1-[2-(3-bromophenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxylic acid?
The InChIKey is TXPOMDMBCNLWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-10(2)14-9-13(15(19)20)17-18(14)7-6-11-4-3-5-12(16)8-11/h3-5,8-10H,6-7H2,1-2H3,(H,19,20).
What are the key properties of 1-[2-(3-bromophenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxylic acid?
1-[2-(3-bromophenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxylic acid has a molecular weight of 337.22 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxylic acid is sourced from PubChem (CID 84611172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).