[2-[hydroxy(phenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxan-4-yl)methanone

C20H25N3O3 — CID 91760038

IUPAC[2-[hydroxy(phenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCCn2nc(C(O)c3ccccc3)cc2C1
InChIInChI=1S/C20H25N3O3/c24-19(15-5-2-1-3-6-15)18-13-17-14-22(9-4-10-23(17)21-18)20(25)16-7-11-26-12-8-16/h1-3,5-6,13,16,19,24H,4,7-12,14H2
InChIKeyLTCVAYLPQYWKCY-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.12
Rot. Bonds3

About [2-[hydroxy(phenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxan-4-yl)methanone

[2-[hydroxy(phenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxan-4-yl)methanone (PubChem CID 91760038) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is [2-[hydroxy(phenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[2-[hydroxy(phenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxan-4-yl)methanone
PubChem CID91760038
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name[2-[hydroxy(phenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCCn2nc(C(O)c3ccccc3)cc2C1
InChIInChI=1S/C20H25N3O3/c24-19(15-5-2-1-3-6-15)18-13-17-14-22(9-4-10-23(17)21-18)20(25)16-7-11-26-12-8-16/h1-3,5-6,13,16,19,24H,4,7-12,14H2
InChIKeyLTCVAYLPQYWKCY-UHFFFAOYSA-N
XLogP2.12
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(2-morpholin-4-ylbenzoyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
CID 91765802
2-(dimethylamino)-1-{5-[3-(dimethylamino)benzoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}ethanol
CID 90649281
3-{2-[2-(1-hydroxy-2-phenylethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
CID 90650998
2-[2-(hydroxymethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-N-(2-phenylethyl)acetamide
CID 91767416
1-[2-[(S)-cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-phenylmethoxyethanone
CID 100053364
[2-[(1R)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-phenylphenyl)methanone
CID 100057072
3,5-bis(trifluoromethyl)benzyl 2-(hydroxymethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 90455726
3,5-Bis(trifluoromethyl)benzyl 2-(1-hydroxyethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 90461034
[3-Methyl-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 123233347
[3-Methyl-5-(trifluoromethyl)phenyl]methyl 2-(hydroxymethyl)-8-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 123324335
2-(Hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde;1-(methoxymethyl)-3,5-bis(trifluoromethyl)benzene
CID 144720765
1-[3-[Hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-5-yl]ethanone
CID 156449269

Frequently Asked Questions

What is the IUPAC name of [2-[hydroxy(phenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxan-4-yl)methanone?
The IUPAC name of [2-[hydroxy(phenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxan-4-yl)methanone (CID 91760038) is [2-[hydroxy(phenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [2-[hydroxy(phenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [2-[hydroxy(phenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxan-4-yl)methanone is O=C(C1CCOCC1)N1CCCn2nc(C(O)c3ccccc3)cc2C1.
What is the InChIKey of [2-[hydroxy(phenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxan-4-yl)methanone?
The InChIKey is LTCVAYLPQYWKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c24-19(15-5-2-1-3-6-15)18-13-17-14-22(9-4-10-23(17)21-18)20(25)16-7-11-26-12-8-16/h1-3,5-6,13,16,19,24H,4,7-12,14H2.
What are the key properties of [2-[hydroxy(phenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxan-4-yl)methanone?
[2-[hydroxy(phenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxan-4-yl)methanone has a molecular weight of 355.44 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[hydroxy(phenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 91760038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).