[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone

C18H20N6O2 — CID 91796644

IUPAC[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone
SMILESO=C(c1cnc2cccnn12)N1CCCn2nc(C(O)C3CC3)cc2C1
InChIInChI=1S/C18H20N6O2/c25-17(12-4-5-12)14-9-13-11-22(7-2-8-23(13)21-14)18(26)15-10-19-16-3-1-6-20-24(15)16/h1,3,6,9-10,12,17,25H,2,4-5,7-8,11H2
InChIKeySJDUCCCWEWCUPH-UHFFFAOYSA-N
MW352.40 g/mol
LogP1.42
Rot. Bonds3

About [2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone

[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone (PubChem CID 91796644) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is [2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone.

Molecular Properties

Compound Name[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone
PubChem CID91796644
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone
SMILESO=C(c1cnc2cccnn12)N1CCCn2nc(C(O)C3CC3)cc2C1
InChIInChI=1S/C18H20N6O2/c25-17(12-4-5-12)14-9-13-11-22(7-2-8-23(13)21-14)18(26)15-10-19-16-3-1-6-20-24(15)16/h1,3,6,9-10,12,17,25H,2,4-5,7-8,11H2
InChIKeySJDUCCCWEWCUPH-UHFFFAOYSA-N
XLogP1.42
TPSA88.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone?
The IUPAC name of [2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone (CID 91796644) is [2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone.
What is the SMILES notation for [2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone?
The canonical SMILES for [2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone is O=C(c1cnc2cccnn12)N1CCCn2nc(C(O)C3CC3)cc2C1.
What is the InChIKey of [2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone?
The InChIKey is SJDUCCCWEWCUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c25-17(12-4-5-12)14-9-13-11-22(7-2-8-23(13)21-14)18(26)15-10-19-16-3-1-6-20-24(15)16/h1,3,6,9-10,12,17,25H,2,4-5,7-8,11H2.
What are the key properties of [2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone?
[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone has a molecular weight of 352.40 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone is sourced from PubChem (CID 91796644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).