2-[4-bromo-5-(2,3-dihydro-1H-inden-5-yl)-1-methylpyrazol-3-yl]acetic acid

C15H15BrN2O2 — CID 84610283

IUPAC2-[4-bromo-5-(2,3-dihydro-1H-inden-5-yl)-1-methylpyrazol-3-yl]acetic acid
SMILESCn1nc(CC(=O)O)c(Br)c1-c1ccc2c(c1)CCC2
InChIInChI=1S/C15H15BrN2O2/c1-18-15(14(16)12(17-18)8-13(19)20)11-6-5-9-3-2-4-10(9)7-11/h5-7H,2-4,8H2,1H3,(H,19,20)
InChIKeyQVBDCUJPFWLTMU-UHFFFAOYSA-N
MW335.20 g/mol
LogP2.97
Rot. Bonds3

About 2-[4-bromo-5-(2,3-dihydro-1H-inden-5-yl)-1-methylpyrazol-3-yl]acetic acid

2-[4-bromo-5-(2,3-dihydro-1H-inden-5-yl)-1-methylpyrazol-3-yl]acetic acid (PubChem CID 84610283) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 2-[4-bromo-5-(2,3-dihydro-1H-inden-5-yl)-1-methylpyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-5-(2,3-dihydro-1H-inden-5-yl)-1-methylpyrazol-3-yl]acetic acid
PubChem CID84610283
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name2-[4-bromo-5-(2,3-dihydro-1H-inden-5-yl)-1-methylpyrazol-3-yl]acetic acid
SMILESCn1nc(CC(=O)O)c(Br)c1-c1ccc2c(c1)CCC2
InChIInChI=1S/C15H15BrN2O2/c1-18-15(14(16)12(17-18)8-13(19)20)11-6-5-9-3-2-4-10(9)7-11/h5-7H,2-4,8H2,1H3,(H,19,20)
InChIKeyQVBDCUJPFWLTMU-UHFFFAOYSA-N
XLogP2.97
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-(2,3-dihydro-1H-inden-5-yl)-1-methylpyrazol-3-yl]acetic acid?
The IUPAC name of 2-[4-bromo-5-(2,3-dihydro-1H-inden-5-yl)-1-methylpyrazol-3-yl]acetic acid (CID 84610283) is 2-[4-bromo-5-(2,3-dihydro-1H-inden-5-yl)-1-methylpyrazol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-bromo-5-(2,3-dihydro-1H-inden-5-yl)-1-methylpyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[4-bromo-5-(2,3-dihydro-1H-inden-5-yl)-1-methylpyrazol-3-yl]acetic acid is Cn1nc(CC(=O)O)c(Br)c1-c1ccc2c(c1)CCC2.
What is the InChIKey of 2-[4-bromo-5-(2,3-dihydro-1H-inden-5-yl)-1-methylpyrazol-3-yl]acetic acid?
The InChIKey is QVBDCUJPFWLTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-18-15(14(16)12(17-18)8-13(19)20)11-6-5-9-3-2-4-10(9)7-11/h5-7H,2-4,8H2,1H3,(H,19,20).
What are the key properties of 2-[4-bromo-5-(2,3-dihydro-1H-inden-5-yl)-1-methylpyrazol-3-yl]acetic acid?
2-[4-bromo-5-(2,3-dihydro-1H-inden-5-yl)-1-methylpyrazol-3-yl]acetic acid has a molecular weight of 335.20 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-(2,3-dihydro-1H-inden-5-yl)-1-methylpyrazol-3-yl]acetic acid is sourced from PubChem (CID 84610283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).