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

C15H23BrN2O2 — CID 81007984

IUPAC2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid
SMILESCCn1nc(C)c(Br)c1CC1CCCCCC1C(=O)O
InChIInChI=1S/C15H23BrN2O2/c1-3-18-13(14(16)10(2)17-18)9-11-7-5-4-6-8-12(11)15(19)20/h11-12H,3-9H2,1-2H3,(H,19,20)
InChIKeyULMJVXLUUHXIAD-UHFFFAOYSA-N
MW343.27 g/mol
LogP3.80
Rot. Bonds4

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

2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid (PubChem CID 81007984) has the molecular formula C15H23BrN2O2 and a molecular weight of 343.27 g/mol. Its IUPAC name is 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid
PubChem CID81007984
Molecular FormulaC15H23BrN2O2
Molecular Weight343.27 g/mol
Exact Mass342.09
IUPAC Name2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid
SMILESCCn1nc(C)c(Br)c1CC1CCCCCC1C(=O)O
InChIInChI=1S/C15H23BrN2O2/c1-3-18-13(14(16)10(2)17-18)9-11-7-5-4-6-8-12(11)15(19)20/h11-12H,3-9H2,1-2H3,(H,19,20)
InChIKeyULMJVXLUUHXIAD-UHFFFAOYSA-N
XLogP3.80
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid (CID 81007984) is 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid is CCn1nc(C)c(Br)c1CC1CCCCCC1C(=O)O.
What is the InChIKey of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid?
The InChIKey is ULMJVXLUUHXIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2/c1-3-18-13(14(16)10(2)17-18)9-11-7-5-4-6-8-12(11)15(19)20/h11-12H,3-9H2,1-2H3,(H,19,20).
What are the key properties of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid?
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid has a molecular weight of 343.27 g/mol, XLogP of 3.80, 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]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 81007984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).