1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone

C17H19N5OS — CID 97467108

IUPAC1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCc2ncc(Cn3cccn3)n2CC1
InChIInChI=1S/C17H19N5OS/c23-17(10-14-3-9-24-13-14)20-6-2-16-18-11-15(22(16)8-7-20)12-21-5-1-4-19-21/h1,3-5,9,11,13H,2,6-8,10,12H2
InChIKeyAEWCOVUKWNXZDC-UHFFFAOYSA-N
MW341.44 g/mol
LogP1.82
Rot. Bonds4

About 1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone

1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone (PubChem CID 97467108) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is 1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone
PubChem CID97467108
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC Name1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCc2ncc(Cn3cccn3)n2CC1
InChIInChI=1S/C17H19N5OS/c23-17(10-14-3-9-24-13-14)20-6-2-16-18-11-15(22(16)8-7-20)12-21-5-1-4-19-21/h1,3-5,9,11,13H,2,6-8,10,12H2
InChIKeyAEWCOVUKWNXZDC-UHFFFAOYSA-N
XLogP1.82
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone (CID 97467108) is 1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)N1CCc2ncc(Cn3cccn3)n2CC1.
What is the InChIKey of 1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone?
The InChIKey is AEWCOVUKWNXZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS/c23-17(10-14-3-9-24-13-14)20-6-2-16-18-11-15(22(16)8-7-20)12-21-5-1-4-19-21/h1,3-5,9,11,13H,2,6-8,10,12H2.
What are the key properties of 1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone?
1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone has a molecular weight of 341.44 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 97467108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).