3-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine

C22H24BrN3O2 — CID 110530271

IUPAC3-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESCCN1CCc2[nH]nc(-c3ccc(OCc4ccc(Br)cc4)c(OC)c3)c2C1
InChIInChI=1S/C22H24BrN3O2/c1-3-26-11-10-19-18(13-26)22(25-24-19)16-6-9-20(21(12-16)27-2)28-14-15-4-7-17(23)8-5-15/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,24,25)
InChIKeyVKXCWOBCGHITSH-UHFFFAOYSA-N
MW442.36 g/mol
LogP4.80
Rot. Bonds6

About 3-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine

3-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (PubChem CID 110530271) has the molecular formula C22H24BrN3O2 and a molecular weight of 442.36 g/mol. Its IUPAC name is 3-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name3-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
PubChem CID110530271
Molecular FormulaC22H24BrN3O2
Molecular Weight442.36 g/mol
Exact Mass441.11
IUPAC Name3-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESCCN1CCc2[nH]nc(-c3ccc(OCc4ccc(Br)cc4)c(OC)c3)c2C1
InChIInChI=1S/C22H24BrN3O2/c1-3-26-11-10-19-18(13-26)22(25-24-19)16-6-9-20(21(12-16)27-2)28-14-15-4-7-17(23)8-5-15/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,24,25)
InChIKeyVKXCWOBCGHITSH-UHFFFAOYSA-N
XLogP4.80
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The IUPAC name of 3-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (CID 110530271) is 3-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.
What is the SMILES notation for 3-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for 3-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is CCN1CCc2[nH]nc(-c3ccc(OCc4ccc(Br)cc4)c(OC)c3)c2C1.
What is the InChIKey of 3-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The InChIKey is VKXCWOBCGHITSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O2/c1-3-26-11-10-19-18(13-26)22(25-24-19)16-6-9-20(21(12-16)27-2)28-14-15-4-7-17(23)8-5-15/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,24,25).
What are the key properties of 3-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
3-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine has a molecular weight of 442.36 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 110530271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).