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

C20H21N9O — CID 139028055

IUPAC2-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
SMILESO=C(Cn1cccn1)N1CCCN(c2ccc3nnc(-c4ccncc4)n3n2)CC1
InChIInChI=1S/C20H21N9O/c30-19(15-28-12-1-7-22-28)27-11-2-10-26(13-14-27)18-4-3-17-23-24-20(29(17)25-18)16-5-8-21-9-6-16/h1,3-9,12H,2,10-11,13-15H2
InChIKeyGYYPWFMDOGTDCV-UHFFFAOYSA-N
MW403.45 g/mol
LogP1.12
Rot. Bonds4

About 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

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 (PubChem CID 139028055) has the molecular formula C20H21N9O and a molecular weight of 403.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID139028055
Molecular FormulaC20H21N9O
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name2-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
SMILESO=C(Cn1cccn1)N1CCCN(c2ccc3nnc(-c4ccncc4)n3n2)CC1
InChIInChI=1S/C20H21N9O/c30-19(15-28-12-1-7-22-28)27-11-2-10-26(13-14-27)18-4-3-17-23-24-20(29(17)25-18)16-5-8-21-9-6-16/h1,3-9,12H,2,10-11,13-15H2
InChIKeyGYYPWFMDOGTDCV-UHFFFAOYSA-N
XLogP1.12
TPSA97.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

cyclopropyl-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 139027436
2-methoxy-1-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]ethanone
CID 134801591
2-pyrazol-1-yl-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 122341657
cyclopentyl-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134802545
(4-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134801603
1-(4-phenylpiperazin-1-yl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
CID 43935582
N-phenyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide
CID 138988698
[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 47060299
2-(3-chlorophenyl)-1-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]ethanone
CID 134802926
(3-methoxyphenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134802467
(2-chlorophenyl)-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134803166
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cn1cccn1)N1CCCN(c2ccc3nnc(-c4ccncc4)n3n2)CC1.
What is the InChIKey of 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?
The InChIKey is GYYPWFMDOGTDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N9O/c30-19(15-28-12-1-7-22-28)27-11-2-10-26(13-14-27)18-4-3-17-23-24-20(29(17)25-18)16-5-8-21-9-6-16/h1,3-9,12H,2,10-11,13-15H2.
What are the key properties of 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?
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 has a molecular weight of 403.45 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139028055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).