6-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine

C19H21N9O2S — CID 139028168

IUPAC6-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCn1cc(S(=O)(=O)N2CCCN(c3ccc4nnc(-c5ccncc5)n4n3)CC2)cn1
InChIInChI=1S/C19H21N9O2S/c1-25-14-16(13-21-25)31(29,30)27-10-2-9-26(11-12-27)18-4-3-17-22-23-19(28(17)24-18)15-5-7-20-8-6-15/h3-8,13-14H,2,9-12H2,1H3
InChIKeyIYBLXWMWSZZMNH-UHFFFAOYSA-N
MW439.51 g/mol
LogP0.82
Rot. Bonds4

About 6-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 139028168) has the molecular formula C19H21N9O2S and a molecular weight of 439.51 g/mol. Its IUPAC name is 6-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID139028168
Molecular FormulaC19H21N9O2S
Molecular Weight439.51 g/mol
Exact Mass439.15
IUPAC Name6-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCn1cc(S(=O)(=O)N2CCCN(c3ccc4nnc(-c5ccncc5)n4n3)CC2)cn1
InChIInChI=1S/C19H21N9O2S/c1-25-14-16(13-21-25)31(29,30)27-10-2-9-26(11-12-27)18-4-3-17-22-23-19(28(17)24-18)15-5-7-20-8-6-15/h3-8,13-14H,2,9-12H2,1H3
InChIKeyIYBLXWMWSZZMNH-UHFFFAOYSA-N
XLogP0.82
TPSA114.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

6-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 138988530
4-(azetidin-1-ylsulfonyl)-1-methylpyrazole
CID 141430347
cyclopropyl-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 139027436
1-(1-methylpyrazol-4-yl)sulfonyl-4-methylsulfonyl-1,4-diazepane
CID 47206241
3-tert-butyl-6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133488810
3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 126913150
2-pyrazol-1-yl-1-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]ethanone
CID 139028055
6-tert-butyl-3-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910617
6-[4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 138988596
1-(3-methyl-4-pyridinyl)-4-(1-propylpyrazol-4-yl)sulfonyl-1,4-diazepane
CID 131923335
1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane
CID 86266983
6-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 42111553

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine (CID 139028168) is 6-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine is Cn1cc(S(=O)(=O)N2CCCN(c3ccc4nnc(-c5ccncc5)n4n3)CC2)cn1.
What is the InChIKey of 6-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is IYBLXWMWSZZMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N9O2S/c1-25-14-16(13-21-25)31(29,30)27-10-2-9-26(11-12-27)18-4-3-17-22-23-19(28(17)24-18)15-5-7-20-8-6-15/h3-8,13-14H,2,9-12H2,1H3.
What are the key properties of 6-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 439.51 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 139028168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).