tert-butyl N-[1-[3-(3,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate

C20H22Cl2N6O2 — CID 133293196

IUPACtert-butyl N-[1-[3-(3,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc3nnc(-c4cc(Cl)cc(Cl)c4)n3n2)C1
InChIInChI=1S/C20H22Cl2N6O2/c1-20(2,3)30-19(29)23-15-6-7-27(11-15)17-5-4-16-24-25-18(28(16)26-17)12-8-13(21)10-14(22)9-12/h4-5,8-10,15H,6-7,11H2,1-3H3,(H,23,29)
InChIKeyZTQJIYCPNUXTAF-UHFFFAOYSA-N
MW449.34 g/mol
LogP4.20
Rot. Bonds3

About tert-butyl N-[1-[3-(3,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[3-(3,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate (PubChem CID 133293196) has the molecular formula C20H22Cl2N6O2 and a molecular weight of 449.34 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(3,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-(3,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate
PubChem CID133293196
Molecular FormulaC20H22Cl2N6O2
Molecular Weight449.34 g/mol
Exact Mass448.12
IUPAC Nametert-butyl N-[1-[3-(3,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc3nnc(-c4cc(Cl)cc(Cl)c4)n3n2)C1
InChIInChI=1S/C20H22Cl2N6O2/c1-20(2,3)30-19(29)23-15-6-7-27(11-15)17-5-4-16-24-25-18(28(16)26-17)12-8-13(21)10-14(22)9-12/h4-5,8-10,15H,6-7,11H2,1-3H3,(H,23,29)
InChIKeyZTQJIYCPNUXTAF-UHFFFAOYSA-N
XLogP4.20
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 133400783
tert-butyl N-[(3S)-1-(2-chloro-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 71634263
tert-butyl N-[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634683
tert-butyl N-[(3R)-1-(6-fluoropyridazin-3-yl)pyrrolidin-3-yl]carbamate
CID 129161455
tert-butyl N-[(3R)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634685
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
tert-butyl N-[1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 18667607
tert-butyl N-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]carbamate
CID 118542685
N-[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]cyclopentanecarboxamide
CID 134801769
ethyl N-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]carbamate
CID 133489872
tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)piperidin-4-yl]carbamate
CID 51119765

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(3,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-(3,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate (CID 133293196) is tert-butyl N-[1-[3-(3,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-(3,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-(3,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ccc3nnc(-c4cc(Cl)cc(Cl)c4)n3n2)C1.
What is the InChIKey of tert-butyl N-[1-[3-(3,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is ZTQJIYCPNUXTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N6O2/c1-20(2,3)30-19(29)23-15-6-7-27(11-15)17-5-4-16-24-25-18(28(16)26-17)12-8-13(21)10-14(22)9-12/h4-5,8-10,15H,6-7,11H2,1-3H3,(H,23,29).
What are the key properties of tert-butyl N-[1-[3-(3,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[3-(3,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 449.34 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-(3,5-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 133293196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).