2-[4-bromo-3-[4-(2-methylpropyl)phenyl]-1H-pyrazol-5-yl]acetic acid

C15H17BrN2O2 — CID 84611223

IUPAC2-[4-bromo-3-[4-(2-methylpropyl)phenyl]-1H-pyrazol-5-yl]acetic acid
SMILESCC(C)Cc1ccc(-c2n[nH]c(CC(=O)O)c2Br)cc1
InChIInChI=1S/C15H17BrN2O2/c1-9(2)7-10-3-5-11(6-4-10)15-14(16)12(17-18-15)8-13(19)20/h3-6,9H,7-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeySGRWUJQVKMTIAX-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.66
Rot. Bonds5

About 2-[4-bromo-3-[4-(2-methylpropyl)phenyl]-1H-pyrazol-5-yl]acetic acid

2-[4-bromo-3-[4-(2-methylpropyl)phenyl]-1H-pyrazol-5-yl]acetic acid (PubChem CID 84611223) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 2-[4-bromo-3-[4-(2-methylpropyl)phenyl]-1H-pyrazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-3-[4-(2-methylpropyl)phenyl]-1H-pyrazol-5-yl]acetic acid
PubChem CID84611223
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name2-[4-bromo-3-[4-(2-methylpropyl)phenyl]-1H-pyrazol-5-yl]acetic acid
SMILESCC(C)Cc1ccc(-c2n[nH]c(CC(=O)O)c2Br)cc1
InChIInChI=1S/C15H17BrN2O2/c1-9(2)7-10-3-5-11(6-4-10)15-14(16)12(17-18-15)8-13(19)20/h3-6,9H,7-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeySGRWUJQVKMTIAX-UHFFFAOYSA-N
XLogP3.66
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 116858174
[5-methyl-3-[4-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methanamine
CID 82478232
2-[4-bromo-3-(2-methoxy-4,5-dimethylphenyl)-1H-pyrazol-5-yl]acetic acid
CID 84611874
2-methyl-4-[4-(2-methylpropyl)phenyl]-1H-imidazole-5-carboxylic acid
CID 82300512
N-[3-(4-chlorophenyl)-5-(2-methylpropyl)-1H-pyrazol-4-yl]-2-methylpropanamide
CID 42874047
2-[6-[4-(2-methylpropyl)phenyl]imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
CID 5105856
3-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]butanoic acid
CID 119220881
2-bromo-2-chloro-1-[4-(2-methylpropyl)phenyl]ethanone
CID 116863838
2-[4-[4-(2-methylpropyl)phenyl]-1H-imidazol-5-yl]ethanamine
CID 95456243
2-[4-(2-methylpropyl)phenyl]-N-propan-2-ylacetamide
CID 78814712
1-(4-methylphenyl)-3-[4-(2-methylpropyl)phenyl]propan-2-one
CID 159697261
4-(2-methylpropyl)phenol;propanoic acid
CID 174874916

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-[4-(2-methylpropyl)phenyl]-1H-pyrazol-5-yl]acetic acid?
The IUPAC name of 2-[4-bromo-3-[4-(2-methylpropyl)phenyl]-1H-pyrazol-5-yl]acetic acid (CID 84611223) is 2-[4-bromo-3-[4-(2-methylpropyl)phenyl]-1H-pyrazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-bromo-3-[4-(2-methylpropyl)phenyl]-1H-pyrazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-bromo-3-[4-(2-methylpropyl)phenyl]-1H-pyrazol-5-yl]acetic acid is CC(C)Cc1ccc(-c2n[nH]c(CC(=O)O)c2Br)cc1.
What is the InChIKey of 2-[4-bromo-3-[4-(2-methylpropyl)phenyl]-1H-pyrazol-5-yl]acetic acid?
The InChIKey is SGRWUJQVKMTIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-9(2)7-10-3-5-11(6-4-10)15-14(16)12(17-18-15)8-13(19)20/h3-6,9H,7-8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[4-bromo-3-[4-(2-methylpropyl)phenyl]-1H-pyrazol-5-yl]acetic acid?
2-[4-bromo-3-[4-(2-methylpropyl)phenyl]-1H-pyrazol-5-yl]acetic acid has a molecular weight of 337.22 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-[4-(2-methylpropyl)phenyl]-1H-pyrazol-5-yl]acetic acid is sourced from PubChem (CID 84611223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).