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

C13H19BrN2O2 — CID 81008880

IUPAC2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclopentane-1-carboxylic acid
SMILESCCn1nc(C)c(Br)c1CC1CCCC1C(=O)O
InChIInChI=1S/C13H19BrN2O2/c1-3-16-11(12(14)8(2)15-16)7-9-5-4-6-10(9)13(17)18/h9-10H,3-7H2,1-2H3,(H,17,18)
InChIKeyFFPJLORUQPIZFK-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.02
Rot. Bonds4

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

2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclopentane-1-carboxylic acid (PubChem CID 81008880) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclopentane-1-carboxylic acid
PubChem CID81008880
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclopentane-1-carboxylic acid
SMILESCCn1nc(C)c(Br)c1CC1CCCC1C(=O)O
InChIInChI=1S/C13H19BrN2O2/c1-3-16-11(12(14)8(2)15-16)7-9-5-4-6-10(9)13(17)18/h9-10H,3-7H2,1-2H3,(H,17,18)
InChIKeyFFPJLORUQPIZFK-UHFFFAOYSA-N
XLogP3.02
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclopentane-1-carboxylic acid (CID 81008880) is 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclopentane-1-carboxylic acid is CCn1nc(C)c(Br)c1CC1CCCC1C(=O)O.
What is the InChIKey of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclopentane-1-carboxylic acid?
The InChIKey is FFPJLORUQPIZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-3-16-11(12(14)8(2)15-16)7-9-5-4-6-10(9)13(17)18/h9-10H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclopentane-1-carboxylic acid?
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 315.21 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 81008880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).