1-(3-hydroxypropyl)-3-pentan-3-yl-5-phenyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one

C20H26N4O2 — CID 71624640

IUPAC1-(3-hydroxypropyl)-3-pentan-3-yl-5-phenyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
SMILESCCC(CC)c1nn(CCCO)c2c1N=C(c1ccccc1)CNC2=O
InChIInChI=1S/C20H26N4O2/c1-3-14(4-2)17-18-19(24(23-17)11-8-12-25)20(26)21-13-16(22-18)15-9-6-5-7-10-15/h5-7,9-10,14,25H,3-4,8,11-13H2,1-2H3,(H,21,26)
InChIKeyZVIAZPYEOAIGSB-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.03
Rot. Bonds7

About 1-(3-hydroxypropyl)-3-pentan-3-yl-5-phenyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one

1-(3-hydroxypropyl)-3-pentan-3-yl-5-phenyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one (PubChem CID 71624640) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-pentan-3-yl-5-phenyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-pentan-3-yl-5-phenyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
PubChem CID71624640
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name1-(3-hydroxypropyl)-3-pentan-3-yl-5-phenyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
SMILESCCC(CC)c1nn(CCCO)c2c1N=C(c1ccccc1)CNC2=O
InChIInChI=1S/C20H26N4O2/c1-3-14(4-2)17-18-19(24(23-17)11-8-12-25)20(26)21-13-16(22-18)15-9-6-5-7-10-15/h5-7,9-10,14,25H,3-4,8,11-13H2,1-2H3,(H,21,26)
InChIKeyZVIAZPYEOAIGSB-UHFFFAOYSA-N
XLogP3.03
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-pentan-3-yl-5-phenyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The IUPAC name of 1-(3-hydroxypropyl)-3-pentan-3-yl-5-phenyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one (CID 71624640) is 1-(3-hydroxypropyl)-3-pentan-3-yl-5-phenyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-pentan-3-yl-5-phenyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The canonical SMILES for 1-(3-hydroxypropyl)-3-pentan-3-yl-5-phenyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one is CCC(CC)c1nn(CCCO)c2c1N=C(c1ccccc1)CNC2=O.
What is the InChIKey of 1-(3-hydroxypropyl)-3-pentan-3-yl-5-phenyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The InChIKey is ZVIAZPYEOAIGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-3-14(4-2)17-18-19(24(23-17)11-8-12-25)20(26)21-13-16(22-18)15-9-6-5-7-10-15/h5-7,9-10,14,25H,3-4,8,11-13H2,1-2H3,(H,21,26).
What are the key properties of 1-(3-hydroxypropyl)-3-pentan-3-yl-5-phenyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
1-(3-hydroxypropyl)-3-pentan-3-yl-5-phenyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one has a molecular weight of 354.45 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-pentan-3-yl-5-phenyl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one is sourced from PubChem (CID 71624640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).