2-bromo-4-(5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol

C14H18BrN3O — CID 110537412

IUPAC2-bromo-4-(5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol
SMILESCCN1CCC2=NNC(c3ccc(O)c(Br)c3)C2C1
InChIInChI=1S/C14H18BrN3O/c1-2-18-6-5-12-10(8-18)14(17-16-12)9-3-4-13(19)11(15)7-9/h3-4,7,10,14,17,19H,2,5-6,8H2,1H3
InChIKeyJCLSYIHQDJMVDG-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.50
Rot. Bonds2

About 2-bromo-4-(5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol

2-bromo-4-(5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol (PubChem CID 110537412) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 2-bromo-4-(5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol.

Molecular Properties

Compound Name2-bromo-4-(5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol
PubChem CID110537412
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name2-bromo-4-(5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol
SMILESCCN1CCC2=NNC(c3ccc(O)c(Br)c3)C2C1
InChIInChI=1S/C14H18BrN3O/c1-2-18-6-5-12-10(8-18)14(17-16-12)9-3-4-13(19)11(15)7-9/h3-4,7,10,14,17,19H,2,5-6,8H2,1H3
InChIKeyJCLSYIHQDJMVDG-UHFFFAOYSA-N
XLogP2.50
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-bromo-4-(5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol 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-bromo-4-(5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol?
The IUPAC name of 2-bromo-4-(5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol (CID 110537412) is 2-bromo-4-(5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol.
What is the SMILES notation for 2-bromo-4-(5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol?
The canonical SMILES for 2-bromo-4-(5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol is CCN1CCC2=NNC(c3ccc(O)c(Br)c3)C2C1.
What is the InChIKey of 2-bromo-4-(5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol?
The InChIKey is JCLSYIHQDJMVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-2-18-6-5-12-10(8-18)14(17-16-12)9-3-4-13(19)11(15)7-9/h3-4,7,10,14,17,19H,2,5-6,8H2,1H3.
What are the key properties of 2-bromo-4-(5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol?
2-bromo-4-(5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol has a molecular weight of 324.22 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol is sourced from PubChem (CID 110537412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).