5-(2-bromo-6-pyrrolidin-1-ylphenyl)-1-methylpyrazole-3-carboxylic acid

C15H16BrN3O2 — CID 115111492

IUPAC5-(2-bromo-6-pyrrolidin-1-ylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1c(Br)cccc1N1CCCC1
InChIInChI=1S/C15H16BrN3O2/c1-18-13(9-11(17-18)15(20)21)14-10(16)5-4-6-12(14)19-7-2-3-8-19/h4-6,9H,2-3,7-8H2,1H3,(H,20,21)
InChIKeyLXIBAOLOUQFEMO-UHFFFAOYSA-N
MW350.22 g/mol
LogP3.15
Rot. Bonds3

About 5-(2-bromo-6-pyrrolidin-1-ylphenyl)-1-methylpyrazole-3-carboxylic acid

5-(2-bromo-6-pyrrolidin-1-ylphenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 115111492) has the molecular formula C15H16BrN3O2 and a molecular weight of 350.22 g/mol. Its IUPAC name is 5-(2-bromo-6-pyrrolidin-1-ylphenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-bromo-6-pyrrolidin-1-ylphenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID115111492
Molecular FormulaC15H16BrN3O2
Molecular Weight350.22 g/mol
Exact Mass349.04
IUPAC Name5-(2-bromo-6-pyrrolidin-1-ylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1c(Br)cccc1N1CCCC1
InChIInChI=1S/C15H16BrN3O2/c1-18-13(9-11(17-18)15(20)21)14-10(16)5-4-6-12(14)19-7-2-3-8-19/h4-6,9H,2-3,7-8H2,1H3,(H,20,21)
InChIKeyLXIBAOLOUQFEMO-UHFFFAOYSA-N
XLogP3.15
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(6-bromo-2,3-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117493941
1-methyl-5-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carboxylic acid
CID 83853464
5-(6-bromo-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136995194
1-methyl-5-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)pyrazole-3-carboxylic acid
CID 117431145
5-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 115111513
5-(2-cyclopentyloxy-6-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117484177
5-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998162
5-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 136998301
5-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 117461912
5-[3-(2-hydroxypropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
CID 115111390
1-methyl-5-(7-methyl-2,3-dihydro-1H-inden-4-yl)pyrazole-3-carboxylic acid
CID 117394178
5-(1,7-dimethylindol-2-yl)-1-methylpyrazole-3-carboxylic acid
CID 115107937

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-6-pyrrolidin-1-ylphenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(2-bromo-6-pyrrolidin-1-ylphenyl)-1-methylpyrazole-3-carboxylic acid (CID 115111492) is 5-(2-bromo-6-pyrrolidin-1-ylphenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(2-bromo-6-pyrrolidin-1-ylphenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(2-bromo-6-pyrrolidin-1-ylphenyl)-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1c(Br)cccc1N1CCCC1.
What is the InChIKey of 5-(2-bromo-6-pyrrolidin-1-ylphenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is LXIBAOLOUQFEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2/c1-18-13(9-11(17-18)15(20)21)14-10(16)5-4-6-12(14)19-7-2-3-8-19/h4-6,9H,2-3,7-8H2,1H3,(H,20,21).
What are the key properties of 5-(2-bromo-6-pyrrolidin-1-ylphenyl)-1-methylpyrazole-3-carboxylic acid?
5-(2-bromo-6-pyrrolidin-1-ylphenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 350.22 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-6-pyrrolidin-1-ylphenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 115111492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).