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

C19H18ClN3OS — CID 53165096

IUPAC1-[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCCn2nc(-c3cccc(Cl)c3)cc2C1
InChIInChI=1S/C19H18ClN3OS/c20-16-4-1-3-15(10-16)18-11-17-12-22(6-2-7-23(17)21-18)19(24)9-14-5-8-25-13-14/h1,3-5,8,10-11,13H,2,6-7,9,12H2
InChIKeyNXDXSDMWUJVGNJ-UHFFFAOYSA-N
MW371.89 g/mol
LogP4.24
Rot. Bonds3

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

1-[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone (PubChem CID 53165096) has the molecular formula C19H18ClN3OS and a molecular weight of 371.89 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone
PubChem CID53165096
Molecular FormulaC19H18ClN3OS
Molecular Weight371.89 g/mol
Exact Mass371.09
IUPAC Name1-[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCCn2nc(-c3cccc(Cl)c3)cc2C1
InChIInChI=1S/C19H18ClN3OS/c20-16-4-1-3-15(10-16)18-11-17-12-22(6-2-7-23(17)21-18)19(24)9-14-5-8-25-13-14/h1,3-5,8,10-11,13H,2,6-7,9,12H2
InChIKeyNXDXSDMWUJVGNJ-UHFFFAOYSA-N
XLogP4.24
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone (CID 53165096) is 1-[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)N1CCCn2nc(-c3cccc(Cl)c3)cc2C1.
What is the InChIKey of 1-[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone?
The InChIKey is NXDXSDMWUJVGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3OS/c20-16-4-1-3-15(10-16)18-11-17-12-22(6-2-7-23(17)21-18)19(24)9-14-5-8-25-13-14/h1,3-5,8,10-11,13H,2,6-7,9,12H2.
What are the key properties of 1-[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone?
1-[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone has a molecular weight of 371.89 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 53165096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).