5-(3,4-dimethoxyphenyl)-1-(2-hydroxyethyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one

C21H28N4O4 — CID 71624532

IUPAC5-(3,4-dimethoxyphenyl)-1-(2-hydroxyethyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
SMILESCCC(CC)c1nn(CCO)c2c1N=C(c1ccc(OC)c(OC)c1)CNC2=O
InChIInChI=1S/C21H28N4O4/c1-5-13(6-2)18-19-20(25(24-18)9-10-26)21(27)22-12-15(23-19)14-7-8-16(28-3)17(11-14)29-4/h7-8,11,13,26H,5-6,9-10,12H2,1-4H3,(H,22,27)
InChIKeyFHCIKJABQDYUJK-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.66
Rot. Bonds8

About 5-(3,4-dimethoxyphenyl)-1-(2-hydroxyethyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one

5-(3,4-dimethoxyphenyl)-1-(2-hydroxyethyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one (PubChem CID 71624532) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-1-(2-hydroxyethyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-1-(2-hydroxyethyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
PubChem CID71624532
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name5-(3,4-dimethoxyphenyl)-1-(2-hydroxyethyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
SMILESCCC(CC)c1nn(CCO)c2c1N=C(c1ccc(OC)c(OC)c1)CNC2=O
InChIInChI=1S/C21H28N4O4/c1-5-13(6-2)18-19-20(25(24-18)9-10-26)21(27)22-12-15(23-19)14-7-8-16(28-3)17(11-14)29-4/h7-8,11,13,26H,5-6,9-10,12H2,1-4H3,(H,22,27)
InChIKeyFHCIKJABQDYUJK-UHFFFAOYSA-N
XLogP2.66
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-(3,4-dimethoxyphenyl)-1-(2-hydroxyethyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-1-(2-hydroxyethyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-1-(2-hydroxyethyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one (CID 71624532) is 5-(3,4-dimethoxyphenyl)-1-(2-hydroxyethyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-1-(2-hydroxyethyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-1-(2-hydroxyethyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one is CCC(CC)c1nn(CCO)c2c1N=C(c1ccc(OC)c(OC)c1)CNC2=O.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-1-(2-hydroxyethyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The InChIKey is FHCIKJABQDYUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-5-13(6-2)18-19-20(25(24-18)9-10-26)21(27)22-12-15(23-19)14-7-8-16(28-3)17(11-14)29-4/h7-8,11,13,26H,5-6,9-10,12H2,1-4H3,(H,22,27).
What are the key properties of 5-(3,4-dimethoxyphenyl)-1-(2-hydroxyethyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
5-(3,4-dimethoxyphenyl)-1-(2-hydroxyethyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one has a molecular weight of 400.48 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-1-(2-hydroxyethyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one is sourced from PubChem (CID 71624532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).