3-(3-chlorophenyl)-2-ethyl-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one

C22H18ClN3OS — CID 66504132

About 3-(3-chlorophenyl)-2-ethyl-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one

3-(3-chlorophenyl)-2-ethyl-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one (PubChem CID 66504132) has the molecular formula C22H18ClN3OS and a molecular weight of 407.93 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-ethyl-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-2-ethyl-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
• PubChem CID: 66504132
• Molecular Formula: C22H18ClN3OS
• Molecular Weight: 407.93 g/mol
• Exact Mass: 407.09
• IUPAC Name: 3-(3-chlorophenyl)-2-ethyl-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
• SMILES: CCc1nn2cc3c(nc2c1-c1cccc(Cl)c1)CC(c1cccs1)CC3=O
• InChI: InChI=1S/C22H18ClN3OS/c1-2-17-21(13-5-3-6-15(23)9-13)22-24-18-10-14(20-7-4-8-28-20)11-19(27)16(18)12-26(22)25-17/h3-9,12,14H,2,10-11H2,1H3
• InChIKey: VHJLEZNCUSDEIT-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 47.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.93
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2-ethyl-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 3-(3-chlorophenyl)-2-ethyl-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one (CID 66504132) is 3-(3-chlorophenyl)-2-ethyl-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for 3-(3-chlorophenyl)-2-ethyl-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 3-(3-chlorophenyl)-2-ethyl-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one is CCc1nn2cc3c(nc2c1-c1cccc(Cl)c1)CC(c1cccs1)CC3=O.

What is the InChIKey of 3-(3-chlorophenyl)-2-ethyl-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one?

The InChIKey is VHJLEZNCUSDEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3OS/c1-2-17-21(13-5-3-6-15(23)9-13)22-24-18-10-14(20-7-4-8-28-20)11-19(27)16(18)12-26(22)25-17/h3-9,12,14H,2,10-11H2,1H3.

What are the key properties of 3-(3-chlorophenyl)-2-ethyl-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one?

3-(3-chlorophenyl)-2-ethyl-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one has a molecular weight of 407.93 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-2-ethyl-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 66504132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).