[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(6-methoxy-2,3-dihydro-1H-inden-5-yl)methanone

C19H23N3O3 — CID 91781665

IUPAC[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(6-methoxy-2,3-dihydro-1H-inden-5-yl)methanone
SMILESCOc1cc2c(cc1C(=O)N1CCCn3nc(CO)cc3C1)CCC2
InChIInChI=1S/C19H23N3O3/c1-25-18-9-14-5-2-4-13(14)8-17(18)19(24)21-6-3-7-22-16(11-21)10-15(12-23)20-22/h8-10,23H,2-7,11-12H2,1H3
InChIKeyAFVRIPUVSVYTJQ-UHFFFAOYSA-N
MW341.41 g/mol
LogP1.92
Rot. Bonds3

About [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(6-methoxy-2,3-dihydro-1H-inden-5-yl)methanone

[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(6-methoxy-2,3-dihydro-1H-inden-5-yl)methanone (PubChem CID 91781665) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(6-methoxy-2,3-dihydro-1H-inden-5-yl)methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(6-methoxy-2,3-dihydro-1H-inden-5-yl)methanone
PubChem CID91781665
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(6-methoxy-2,3-dihydro-1H-inden-5-yl)methanone
SMILESCOc1cc2c(cc1C(=O)N1CCCn3nc(CO)cc3C1)CCC2
InChIInChI=1S/C19H23N3O3/c1-25-18-9-14-5-2-4-13(14)8-17(18)19(24)21-6-3-7-22-16(11-21)10-15(12-23)20-22/h8-10,23H,2-7,11-12H2,1H3
InChIKeyAFVRIPUVSVYTJQ-UHFFFAOYSA-N
XLogP1.92
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylic acid
CID 176895954
5-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 50970381
[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-7-yl)methanone
CID 91793556
5-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 91787896
2-(cyclopenten-1-yl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 91794518
(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 91778758
3-[5-(2,4-dimethoxybenzoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
CID 56888003
[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(5-pyridin-3-yl-1H-pyrazol-4-yl)methanone
CID 155957663
1-[2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]azepan-2-one
CID 91779400
6-methoxy-2,3-dihydro-1H-indene-5-carboxylic acid;hydrochloride
CID 67783530
[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-[2-(methylamino)-3-pyridinyl]methanone
CID 91795630
2-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]acetic acid
CID 91797814

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(6-methoxy-2,3-dihydro-1H-inden-5-yl)methanone?
The IUPAC name of [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(6-methoxy-2,3-dihydro-1H-inden-5-yl)methanone (CID 91781665) is [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(6-methoxy-2,3-dihydro-1H-inden-5-yl)methanone.
What is the SMILES notation for [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(6-methoxy-2,3-dihydro-1H-inden-5-yl)methanone?
The canonical SMILES for [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(6-methoxy-2,3-dihydro-1H-inden-5-yl)methanone is COc1cc2c(cc1C(=O)N1CCCn3nc(CO)cc3C1)CCC2.
What is the InChIKey of [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(6-methoxy-2,3-dihydro-1H-inden-5-yl)methanone?
The InChIKey is AFVRIPUVSVYTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-25-18-9-14-5-2-4-13(14)8-17(18)19(24)21-6-3-7-22-16(11-21)10-15(12-23)20-22/h8-10,23H,2-7,11-12H2,1H3.
What are the key properties of [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(6-methoxy-2,3-dihydro-1H-inden-5-yl)methanone?
[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(6-methoxy-2,3-dihydro-1H-inden-5-yl)methanone has a molecular weight of 341.41 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(6-methoxy-2,3-dihydro-1H-inden-5-yl)methanone is sourced from PubChem (CID 91781665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).