[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-7-yl)methanone

C18H19N3O3 — CID 91793556

IUPAC[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-7-yl)methanone
SMILESCc1cc2cccc(C(=O)N3CCCn4nc(CO)cc4C3)c2o1
InChIInChI=1S/C18H19N3O3/c1-12-8-13-4-2-5-16(17(13)24-12)18(23)20-6-3-7-21-15(10-20)9-14(11-22)19-21/h2,4-5,8-9,22H,3,6-7,10-11H2,1H3
InChIKeyHNXLZMZCVJIBAM-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.48
Rot. Bonds2

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

[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-7-yl)methanone (PubChem CID 91793556) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-7-yl)methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-7-yl)methanone
PubChem CID91793556
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-7-yl)methanone
SMILESCc1cc2cccc(C(=O)N3CCCn4nc(CO)cc4C3)c2o1
InChIInChI=1S/C18H19N3O3/c1-12-8-13-4-2-5-16(17(13)24-12)18(23)20-6-3-7-21-15(10-20)9-14(11-22)19-21/h2,4-5,8-9,22H,3,6-7,10-11H2,1H3
InChIKeyHNXLZMZCVJIBAM-UHFFFAOYSA-N
XLogP2.48
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.48
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
[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
[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-[2-(methylamino)-3-pyridinyl]methanone
CID 91795630
(2-methyl-1-benzofuran-7-yl)-[3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone
CID 70720889
[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(2-morpholin-4-ylphenyl)methanone
CID 91775443
[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
(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
5-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 91787896
[2-[(3R)-3-hydroxypiperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-naphthalen-1-ylmethanone
CID 171675011
[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone
CID 155496131
N-[(3-fluorophenyl)methyl]-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 91769208
methyl 5-(quinoline-8-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50981124

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-7-yl)methanone?
The IUPAC name of [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-7-yl)methanone (CID 91793556) is [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-7-yl)methanone.
What is the SMILES notation for [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-7-yl)methanone?
The canonical SMILES for [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-7-yl)methanone is Cc1cc2cccc(C(=O)N3CCCn4nc(CO)cc4C3)c2o1.
What is the InChIKey of [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-7-yl)methanone?
The InChIKey is HNXLZMZCVJIBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-12-8-13-4-2-5-16(17(13)24-12)18(23)20-6-3-7-21-15(10-20)9-14(11-22)19-21/h2,4-5,8-9,22H,3,6-7,10-11H2,1H3.
What are the key properties of [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-7-yl)methanone?
[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-7-yl)methanone has a molecular weight of 325.37 g/mol, XLogP of 2.48, 2 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]-(2-methyl-1-benzofuran-7-yl)methanone is sourced from PubChem (CID 91793556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).