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

C14H18BrN3O2 — CID 110536520

IUPAC2-bromo-6-methoxy-3-(5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol
SMILESCOc1ccc(C2NN=C3CCN(C)CC32)c(Br)c1O
InChIInChI=1S/C14H18BrN3O2/c1-18-6-5-10-9(7-18)13(17-16-10)8-3-4-11(20-2)14(19)12(8)15/h3-4,9,13,17,19H,5-7H2,1-2H3
InChIKeyKGZNHRAIOHXIPR-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.12
Rot. Bonds2

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

2-bromo-6-methoxy-3-(5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol (PubChem CID 110536520) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is 2-bromo-6-methoxy-3-(5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol.

Molecular Properties

Compound Name2-bromo-6-methoxy-3-(5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol
PubChem CID110536520
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC Name2-bromo-6-methoxy-3-(5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol
SMILESCOc1ccc(C2NN=C3CCN(C)CC32)c(Br)c1O
InChIInChI=1S/C14H18BrN3O2/c1-18-6-5-10-9(7-18)13(17-16-10)8-3-4-11(20-2)14(19)12(8)15/h3-4,9,13,17,19H,5-7H2,1-2H3
InChIKeyKGZNHRAIOHXIPR-UHFFFAOYSA-N
XLogP2.12
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-methoxy-3-(5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol?
The IUPAC name of 2-bromo-6-methoxy-3-(5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol (CID 110536520) is 2-bromo-6-methoxy-3-(5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol.
What is the SMILES notation for 2-bromo-6-methoxy-3-(5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol?
The canonical SMILES for 2-bromo-6-methoxy-3-(5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol is COc1ccc(C2NN=C3CCN(C)CC32)c(Br)c1O.
What is the InChIKey of 2-bromo-6-methoxy-3-(5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol?
The InChIKey is KGZNHRAIOHXIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-18-6-5-10-9(7-18)13(17-16-10)8-3-4-11(20-2)14(19)12(8)15/h3-4,9,13,17,19H,5-7H2,1-2H3.
What are the key properties of 2-bromo-6-methoxy-3-(5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol?
2-bromo-6-methoxy-3-(5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol has a molecular weight of 340.22 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-methoxy-3-(5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)phenol is sourced from PubChem (CID 110536520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).