2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclobutane-1-carboxylic acid

C12H17BrN2O2 — CID 81008119

IUPAC2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclobutane-1-carboxylic acid
SMILESCCc1nn(C)c(CC2CCC2C(=O)O)c1Br
InChIInChI=1S/C12H17BrN2O2/c1-3-9-11(13)10(15(2)14-9)6-7-4-5-8(7)12(16)17/h7-8H,3-6H2,1-2H3,(H,16,17)
InChIKeyBODRALZPETVIRJ-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.40
Rot. Bonds4

About 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclobutane-1-carboxylic acid

2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclobutane-1-carboxylic acid (PubChem CID 81008119) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclobutane-1-carboxylic acid
PubChem CID81008119
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclobutane-1-carboxylic acid
SMILESCCc1nn(C)c(CC2CCC2C(=O)O)c1Br
InChIInChI=1S/C12H17BrN2O2/c1-3-9-11(13)10(15(2)14-9)6-7-4-5-8(7)12(16)17/h7-8H,3-6H2,1-2H3,(H,16,17)
InChIKeyBODRALZPETVIRJ-UHFFFAOYSA-N
XLogP2.40
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclobutane-1-carboxylic acid (CID 81008119) is 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclobutane-1-carboxylic acid is CCc1nn(C)c(CC2CCC2C(=O)O)c1Br.
What is the InChIKey of 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is BODRALZPETVIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-3-9-11(13)10(15(2)14-9)6-7-4-5-8(7)12(16)17/h7-8H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclobutane-1-carboxylic acid?
2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 301.18 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81008119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).