3-[5-(3,3-dimethylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide

C18H32N4O2 — CID 72911615

IUPAC3-[5-(3,3-dimethylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide
SMILESCC(C)(C)CCN1CCCn2nc(CCC(=O)NCCO)cc2C1
InChIInChI=1S/C18H32N4O2/c1-18(2,3)7-11-21-9-4-10-22-16(14-21)13-15(20-22)5-6-17(24)19-8-12-23/h13,23H,4-12,14H2,1-3H3,(H,19,24)
InChIKeyKAJOJYMKKABZLS-UHFFFAOYSA-N
MW336.48 g/mol
LogP1.57
Rot. Bonds7

About 3-[5-(3,3-dimethylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide

3-[5-(3,3-dimethylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide (PubChem CID 72911615) has the molecular formula C18H32N4O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 3-[5-(3,3-dimethylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide.

Molecular Properties

Compound Name3-[5-(3,3-dimethylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide
PubChem CID72911615
Molecular FormulaC18H32N4O2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC Name3-[5-(3,3-dimethylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide
SMILESCC(C)(C)CCN1CCCn2nc(CCC(=O)NCCO)cc2C1
InChIInChI=1S/C18H32N4O2/c1-18(2,3)7-11-21-9-4-10-22-16(14-21)13-15(20-22)5-6-17(24)19-8-12-23/h13,23H,4-12,14H2,1-3H3,(H,19,24)
InChIKeyKAJOJYMKKABZLS-UHFFFAOYSA-N
XLogP1.57
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,3-dimethylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide?
The IUPAC name of 3-[5-(3,3-dimethylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide (CID 72911615) is 3-[5-(3,3-dimethylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide.
What is the SMILES notation for 3-[5-(3,3-dimethylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide?
The canonical SMILES for 3-[5-(3,3-dimethylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide is CC(C)(C)CCN1CCCn2nc(CCC(=O)NCCO)cc2C1.
What is the InChIKey of 3-[5-(3,3-dimethylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide?
The InChIKey is KAJOJYMKKABZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2/c1-18(2,3)7-11-21-9-4-10-22-16(14-21)13-15(20-22)5-6-17(24)19-8-12-23/h13,23H,4-12,14H2,1-3H3,(H,19,24).
What are the key properties of 3-[5-(3,3-dimethylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide?
3-[5-(3,3-dimethylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide has a molecular weight of 336.48 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,3-dimethylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide is sourced from PubChem (CID 72911615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).