1-(3-bromophenyl)-3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine

C16H20BrN3 — CID 110458962

IUPAC1-(3-bromophenyl)-3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESCC(C)(C)c1nn(-c2cccc(Br)c2)c2c1CNCC2
InChIInChI=1S/C16H20BrN3/c1-16(2,3)15-13-10-18-8-7-14(13)20(19-15)12-6-4-5-11(17)9-12/h4-6,9,18H,7-8,10H2,1-3H3
InChIKeyBOXVQOYTOOCCKO-UHFFFAOYSA-N
MW334.26 g/mol
LogP3.58
Rot. Bonds1

About 1-(3-bromophenyl)-3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine

1-(3-bromophenyl)-3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine (PubChem CID 110458962) has the molecular formula C16H20BrN3 and a molecular weight of 334.26 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
PubChem CID110458962
Molecular FormulaC16H20BrN3
Molecular Weight334.26 g/mol
Exact Mass333.08
IUPAC Name1-(3-bromophenyl)-3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESCC(C)(C)c1nn(-c2cccc(Br)c2)c2c1CNCC2
InChIInChI=1S/C16H20BrN3/c1-16(2,3)15-13-10-18-8-7-14(13)20(19-15)12-6-4-5-11(17)9-12/h4-6,9,18H,7-8,10H2,1-3H3
InChIKeyBOXVQOYTOOCCKO-UHFFFAOYSA-N
XLogP3.58
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The IUPAC name of 1-(3-bromophenyl)-3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine (CID 110458962) is 1-(3-bromophenyl)-3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine.
What is the SMILES notation for 1-(3-bromophenyl)-3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for 1-(3-bromophenyl)-3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine is CC(C)(C)c1nn(-c2cccc(Br)c2)c2c1CNCC2.
What is the InChIKey of 1-(3-bromophenyl)-3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The InChIKey is BOXVQOYTOOCCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3/c1-16(2,3)15-13-10-18-8-7-14(13)20(19-15)12-6-4-5-11(17)9-12/h4-6,9,18H,7-8,10H2,1-3H3.
What are the key properties of 1-(3-bromophenyl)-3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine?
1-(3-bromophenyl)-3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine has a molecular weight of 334.26 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 110458962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).