[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone

C19H19N3O2S — CID 53186265

IUPAC[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone
SMILESCOc1cccc(-c2cc3n(n2)CCCN(C(=O)c2ccsc2)C3)c1
InChIInChI=1S/C19H19N3O2S/c1-24-17-5-2-4-14(10-17)18-11-16-12-21(7-3-8-22(16)20-18)19(23)15-6-9-25-13-15/h2,4-6,9-11,13H,3,7-8,12H2,1H3
InChIKeyXOZPTLALEUVRBF-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.67
Rot. Bonds3

About [2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone

[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone (PubChem CID 53186265) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone
PubChem CID53186265
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone
SMILESCOc1cccc(-c2cc3n(n2)CCCN(C(=O)c2ccsc2)C3)c1
InChIInChI=1S/C19H19N3O2S/c1-24-17-5-2-4-14(10-17)18-11-16-12-21(7-3-8-22(16)20-18)19(23)15-6-9-25-13-15/h2,4-6,9-11,13H,3,7-8,12H2,1H3
InChIKeyXOZPTLALEUVRBF-UHFFFAOYSA-N
XLogP3.67
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone?
The IUPAC name of [2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone (CID 53186265) is [2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone is COc1cccc(-c2cc3n(n2)CCCN(C(=O)c2ccsc2)C3)c1.
What is the InChIKey of [2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone?
The InChIKey is XOZPTLALEUVRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-24-17-5-2-4-14(10-17)18-11-16-12-21(7-3-8-22(16)20-18)19(23)15-6-9-25-13-15/h2,4-6,9-11,13H,3,7-8,12H2,1H3.
What are the key properties of [2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone?
[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone has a molecular weight of 353.45 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 53186265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).