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

C18H16ClN3OS — CID 53165105

IUPAC[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCCn2nc(-c3cccc(Cl)c3)cc2C1
InChIInChI=1S/C18H16ClN3OS/c19-14-5-1-4-13(10-14)16-11-15-12-21(7-3-8-22(15)20-16)18(23)17-6-2-9-24-17/h1-2,4-6,9-11H,3,7-8,12H2
InChIKeyXUXIIDUAOCNTCS-UHFFFAOYSA-N
MW357.87 g/mol
LogP4.31
Rot. Bonds2

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

[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone (PubChem CID 53165105) has the molecular formula C18H16ClN3OS and a molecular weight of 357.87 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone
PubChem CID53165105
Molecular FormulaC18H16ClN3OS
Molecular Weight357.87 g/mol
Exact Mass357.07
IUPAC Name[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCCn2nc(-c3cccc(Cl)c3)cc2C1
InChIInChI=1S/C18H16ClN3OS/c19-14-5-1-4-13(10-14)16-11-15-12-21(7-3-8-22(15)20-16)18(23)17-6-2-9-24-17/h1-2,4-6,9-11H,3,7-8,12H2
InChIKeyXUXIIDUAOCNTCS-UHFFFAOYSA-N
XLogP4.31
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.87
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-indazol-3-yl)methanone
CID 53165100
furan-3-yl-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 53165032
[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 70316849
2-(4-chlorophenoxy)-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 53165053
[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 91629488
[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 91887606
[4-(3-chlorophenyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 5096434
3-(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)benzonitrile
CID 53165148
1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-2-ylethanone
CID 53186299
(1-ethylpyrazol-3-yl)-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 53186279
[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78862422
[(2R)-oxolan-2-yl]-(2-thiophen-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone
CID 95100629

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone?
The IUPAC name of [2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone (CID 53165105) is [2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCCn2nc(-c3cccc(Cl)c3)cc2C1.
What is the InChIKey of [2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone?
The InChIKey is XUXIIDUAOCNTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3OS/c19-14-5-1-4-13(10-14)16-11-15-12-21(7-3-8-22(15)20-16)18(23)17-6-2-9-24-17/h1-2,4-6,9-11H,3,7-8,12H2.
What are the key properties of [2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone?
[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone has a molecular weight of 357.87 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 53165105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).