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

C18H21N5O3 — CID 91761462

IUPAC[1-(2-hydroxyethyl)benzimidazol-5-yl]-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESO=C(c1ccc2c(c1)ncn2CCO)N1CCCn2nc(CO)cc2C1
InChIInChI=1S/C18H21N5O3/c24-7-6-22-12-19-16-8-13(2-3-17(16)22)18(26)21-4-1-5-23-15(10-21)9-14(11-25)20-23/h2-3,8-9,12,24-25H,1,4-7,10-11H2
InChIKeyBFZLZYCTKNKVEV-UHFFFAOYSA-N
MW355.40 g/mol
LogP0.76
Rot. Bonds4

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

[1-(2-hydroxyethyl)benzimidazol-5-yl]-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone (PubChem CID 91761462) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is [1-(2-hydroxyethyl)benzimidazol-5-yl]-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone.

Molecular Properties

Compound Name[1-(2-hydroxyethyl)benzimidazol-5-yl]-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
PubChem CID91761462
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name[1-(2-hydroxyethyl)benzimidazol-5-yl]-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESO=C(c1ccc2c(c1)ncn2CCO)N1CCCn2nc(CO)cc2C1
InChIInChI=1S/C18H21N5O3/c24-7-6-22-12-19-16-8-13(2-3-17(16)22)18(26)21-4-1-5-23-15(10-21)9-14(11-25)20-23/h2-3,8-9,12,24-25H,1,4-7,10-11H2
InChIKeyBFZLZYCTKNKVEV-UHFFFAOYSA-N
XLogP0.76
TPSA96.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(2-hydroxyethyl)benzimidazol-5-yl]-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The IUPAC name of [1-(2-hydroxyethyl)benzimidazol-5-yl]-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone (CID 91761462) is [1-(2-hydroxyethyl)benzimidazol-5-yl]-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone.
What is the SMILES notation for [1-(2-hydroxyethyl)benzimidazol-5-yl]-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The canonical SMILES for [1-(2-hydroxyethyl)benzimidazol-5-yl]-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone is O=C(c1ccc2c(c1)ncn2CCO)N1CCCn2nc(CO)cc2C1.
What is the InChIKey of [1-(2-hydroxyethyl)benzimidazol-5-yl]-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The InChIKey is BFZLZYCTKNKVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c24-7-6-22-12-19-16-8-13(2-3-17(16)22)18(26)21-4-1-5-23-15(10-21)9-14(11-25)20-23/h2-3,8-9,12,24-25H,1,4-7,10-11H2.
What are the key properties of [1-(2-hydroxyethyl)benzimidazol-5-yl]-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
[1-(2-hydroxyethyl)benzimidazol-5-yl]-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone has a molecular weight of 355.40 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-hydroxyethyl)benzimidazol-5-yl]-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone is sourced from PubChem (CID 91761462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).