[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

C18H21N5O2S — CID 90654028

IUPAC[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
SMILESCc1ccc(-c2cc(C(=O)N3CCCn4nc(C(C)O)cc4C3)n[nH]2)s1
InChIInChI=1S/C18H21N5O2S/c1-11-4-5-17(26-11)15-9-16(20-19-15)18(25)22-6-3-7-23-13(10-22)8-14(21-23)12(2)24/h4-5,8-9,12,24H,3,6-7,10H2,1-2H3,(H,19,20)
InChIKeyOJTVRUIZRVHTJP-UHFFFAOYSA-N
MW371.47 g/mol
LogP2.74
Rot. Bonds3

About [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

[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 (PubChem CID 90654028) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID90654028
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name[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
SMILESCc1ccc(-c2cc(C(=O)N3CCCn4nc(C(C)O)cc4C3)n[nH]2)s1
InChIInChI=1S/C18H21N5O2S/c1-11-4-5-17(26-11)15-9-16(20-19-15)18(25)22-6-3-7-23-13(10-22)8-14(21-23)12(2)24/h4-5,8-9,12,24H,3,6-7,10H2,1-2H3,(H,19,20)
InChIKeyOJTVRUIZRVHTJP-UHFFFAOYSA-N
XLogP2.74
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [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 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-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1,3-dihydroimidazol-2-one
CID 99974530
(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
[1-ethyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
CID 26231537
1-(azepan-1-yl)-2-[4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]ethanone
CID 25348298
[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
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
CID 30836006
(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]methanone
CID 70715252
[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
[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]methanone
CID 70777109
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
(2R)-1-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid
CID 97284605
1-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid
CID 72929172

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1ccc(-c2cc(C(=O)N3CCCn4nc(C(C)O)cc4C3)n[nH]2)s1.
What is the InChIKey of [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?
The InChIKey is OJTVRUIZRVHTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-11-4-5-17(26-11)15-9-16(20-19-15)18(25)22-6-3-7-23-13(10-22)8-14(21-23)12(2)24/h4-5,8-9,12,24H,3,6-7,10H2,1-2H3,(H,19,20).
What are the key properties of [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?
[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 has a molecular weight of 371.47 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 90654028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).