[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-3-yl)methanone

C19H23N3O2 — CID 53165037

IUPAC[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-3-yl)methanone
SMILESCc1cccc(-c2cc3n(n2)CCCN(C(=O)C2CCOC2)C3)c1
InChIInChI=1S/C19H23N3O2/c1-14-4-2-5-15(10-14)18-11-17-12-21(7-3-8-22(17)20-18)19(23)16-6-9-24-13-16/h2,4-5,10-11,16H,3,6-9,12-13H2,1H3
InChIKeyYBBMPVRAZSJXON-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.63
Rot. Bonds2

About [2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-3-yl)methanone

[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-3-yl)methanone (PubChem CID 53165037) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is [2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-3-yl)methanone.

Molecular Properties

Compound Name[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-3-yl)methanone
PubChem CID53165037
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-3-yl)methanone
SMILESCc1cccc(-c2cc3n(n2)CCCN(C(=O)C2CCOC2)C3)c1
InChIInChI=1S/C19H23N3O2/c1-14-4-2-5-15(10-14)18-11-17-12-21(7-3-8-22(17)20-18)19(23)16-6-9-24-13-16/h2,4-5,10-11,16H,3,6-9,12-13H2,1H3
InChIKeyYBBMPVRAZSJXON-UHFFFAOYSA-N
XLogP2.63
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-3-yl)methanone?
The IUPAC name of [2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-3-yl)methanone (CID 53165037) is [2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-3-yl)methanone.
What is the SMILES notation for [2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-3-yl)methanone?
The canonical SMILES for [2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-3-yl)methanone is Cc1cccc(-c2cc3n(n2)CCCN(C(=O)C2CCOC2)C3)c1.
What is the InChIKey of [2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-3-yl)methanone?
The InChIKey is YBBMPVRAZSJXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-14-4-2-5-15(10-14)18-11-17-12-21(7-3-8-22(17)20-18)19(23)16-6-9-24-13-16/h2,4-5,10-11,16H,3,6-9,12-13H2,1H3.
What are the key properties of [2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-3-yl)methanone?
[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-3-yl)methanone has a molecular weight of 325.41 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(oxolan-3-yl)methanone is sourced from PubChem (CID 53165037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).