[5-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-2-propoxyphenyl]methanol

C25H31N3O2 — CID 154817417

IUPAC[5-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-2-propoxyphenyl]methanol
SMILESCCCOc1ccc(CN2CCc3nn(C)c(-c4ccccc4)c3CC2)cc1CO
InChIInChI=1S/C25H31N3O2/c1-3-15-30-24-10-9-19(16-21(24)18-29)17-28-13-11-22-23(12-14-28)26-27(2)25(22)20-7-5-4-6-8-20/h4-10,16,29H,3,11-15,17-18H2,1-2H3
InChIKeyBGSMPKNIJQLYTA-UHFFFAOYSA-N
MW405.54 g/mol
LogP3.97
Rot. Bonds7

About [5-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-2-propoxyphenyl]methanol

[5-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-2-propoxyphenyl]methanol (PubChem CID 154817417) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is [5-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-2-propoxyphenyl]methanol.

Molecular Properties

Compound Name[5-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-2-propoxyphenyl]methanol
PubChem CID154817417
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name[5-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-2-propoxyphenyl]methanol
SMILESCCCOc1ccc(CN2CCc3nn(C)c(-c4ccccc4)c3CC2)cc1CO
InChIInChI=1S/C25H31N3O2/c1-3-15-30-24-10-9-19(16-21(24)18-29)17-28-13-11-22-23(12-14-28)26-27(2)25(22)20-7-5-4-6-8-20/h4-10,16,29H,3,11-15,17-18H2,1-2H3
InChIKeyBGSMPKNIJQLYTA-UHFFFAOYSA-N
XLogP3.97
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [5-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-2-propoxyphenyl]methanol with MolForge

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

Launch Full Analysis

Related Compounds

4-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,3-thiazole
CID 154565148
2-methyl-6-[(1-methylimidazol-2-yl)methyl]-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine
CID 146039988
[5-[3-(morpholin-4-ylmethyl)phenyl]-2-propoxyphenyl]methanol
CID 72839517
1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone
CID 154571143
(6S)-6-benzyl-4-[[3-(hydroxymethyl)-4-propoxyphenyl]methyl]piperazin-2-one
CID 137342572
2-methyl-3-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole
CID 146491613
1-[1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]ethane-1,2-diol
CID 137339902
[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methanol
CID 46785371
2-(5-amino-3-methylpyrazol-1-yl)-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone
CID 154565150
2-[3-(hydroxymethyl)-4-propoxyphenyl]benzonitrile
CID 122558682
1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-2-pyrazol-1-ylbutan-1-one
CID 154565214
6-[(3,4-diethoxyphenyl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929977

Frequently Asked Questions

What is the IUPAC name of [5-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-2-propoxyphenyl]methanol?
The IUPAC name of [5-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-2-propoxyphenyl]methanol (CID 154817417) is [5-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-2-propoxyphenyl]methanol.
What is the SMILES notation for [5-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-2-propoxyphenyl]methanol?
The canonical SMILES for [5-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-2-propoxyphenyl]methanol is CCCOc1ccc(CN2CCc3nn(C)c(-c4ccccc4)c3CC2)cc1CO.
What is the InChIKey of [5-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-2-propoxyphenyl]methanol?
The InChIKey is BGSMPKNIJQLYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-3-15-30-24-10-9-19(16-21(24)18-29)17-28-13-11-22-23(12-14-28)26-27(2)25(22)20-7-5-4-6-8-20/h4-10,16,29H,3,11-15,17-18H2,1-2H3.
What are the key properties of [5-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-2-propoxyphenyl]methanol?
[5-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-2-propoxyphenyl]methanol has a molecular weight of 405.54 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-2-propoxyphenyl]methanol is sourced from PubChem (CID 154817417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).