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

C19H21N3O3 — CID 99974195

IUPAC[2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-5-yl)methanone
SMILESCc1cc2cc(C(=O)N3CCCn4nc([C@@H](C)O)cc4C3)ccc2o1
InChIInChI=1S/C19H21N3O3/c1-12-8-15-9-14(4-5-18(15)25-12)19(24)21-6-3-7-22-16(11-21)10-17(20-22)13(2)23/h4-5,8-10,13,23H,3,6-7,11H2,1-2H3/t13-/m1/s1
InChIKeySMAYRZAAZHLHEO-CYBMUJFWSA-N
MW339.40 g/mol
LogP3.04
Rot. Bonds2

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

[2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-5-yl)methanone (PubChem CID 99974195) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is [2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-5-yl)methanone.

Molecular Properties

Compound Name[2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-5-yl)methanone
PubChem CID99974195
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name[2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-5-yl)methanone
SMILESCc1cc2cc(C(=O)N3CCCn4nc([C@@H](C)O)cc4C3)ccc2o1
InChIInChI=1S/C19H21N3O3/c1-12-8-15-9-14(4-5-18(15)25-12)19(24)21-6-3-7-22-16(11-21)10-17(20-22)13(2)23/h4-5,8-10,13,23H,3,6-7,11H2,1-2H3/t13-/m1/s1
InChIKeySMAYRZAAZHLHEO-CYBMUJFWSA-N
XLogP3.04
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-5-yl)methanone with MolForge

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Related Compounds

[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 91793840
[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1,3-benzothiazol-5-yl)methanone
CID 91763529
[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[4-(5-methylfuran-2-yl)phenyl]methanone
CID 90649724
4-[2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,3-dihydroimidazol-2-one
CID 99974530
(3,5-dimethylphenyl)methyl 2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 158098858
1,3-benzothiazol-6-yl-[2-[(1S)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 99973939
[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
CID 90654028
(2,3-dimethyl-1H-indol-7-yl)-[2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 99976366
(2-methyl-1-benzofuran-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 138386120
4,4,4-trifluoro-1-[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one
CID 90648288
1-[2-[(1S)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
CID 99971901
[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[2-(methylamino)-4-pyridinyl]methanone
CID 91783364

Frequently Asked Questions

What is the IUPAC name of [2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-5-yl)methanone?
The IUPAC name of [2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-5-yl)methanone (CID 99974195) is [2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-5-yl)methanone.
What is the SMILES notation for [2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-5-yl)methanone?
The canonical SMILES for [2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-5-yl)methanone is Cc1cc2cc(C(=O)N3CCCn4nc([C@@H](C)O)cc4C3)ccc2o1.
What is the InChIKey of [2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-5-yl)methanone?
The InChIKey is SMAYRZAAZHLHEO-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-12-8-15-9-14(4-5-18(15)25-12)19(24)21-6-3-7-22-16(11-21)10-17(20-22)13(2)23/h4-5,8-10,13,23H,3,6-7,11H2,1-2H3/t13-/m1/s1.
What are the key properties of [2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-5-yl)methanone?
[2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-5-yl)methanone has a molecular weight of 339.40 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-5-yl)methanone is sourced from PubChem (CID 99974195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).