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

C22H18ClN3O2S — CID 66504133

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

3-(3-chlorophenyl)-2-(methoxymethyl)-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one (PubChem CID 66504133) has the molecular formula C22H18ClN3O2S and a molecular weight of 423.93 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-(methoxymethyl)-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-2-(methoxymethyl)-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
• PubChem CID: 66504133
• Molecular Formula: C22H18ClN3O2S
• Molecular Weight: 423.93 g/mol
• Exact Mass: 423.08
• IUPAC Name: 3-(3-chlorophenyl)-2-(methoxymethyl)-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
• SMILES: COCc1nn2cc3c(nc2c1-c1cccc(Cl)c1)CC(c1cccs1)CC3=O
• InChI: InChI=1S/C22H18ClN3O2S/c1-28-12-18-21(13-4-2-5-15(23)8-13)22-24-17-9-14(20-6-3-7-29-20)10-19(27)16(17)11-26(22)25-18/h2-8,11,14H,9-10,12H2,1H3
• InChIKey: NWOAXJGNRJDCRO-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 56.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.93
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(3-chlorophenyl)-2-(methoxymethyl)-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one (CID 66504133) is 3-(3-chlorophenyl)-2-(methoxymethyl)-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-(methoxymethyl)-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 3-(3-chlorophenyl)-2-(methoxymethyl)-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one is COCc1nn2cc3c(nc2c1-c1cccc(Cl)c1)CC(c1cccs1)CC3=O.

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

The InChIKey is NWOAXJGNRJDCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2S/c1-28-12-18-21(13-4-2-5-15(23)8-13)22-24-17-9-14(20-6-3-7-29-20)10-19(27)16(17)11-26(22)25-18/h2-8,11,14H,9-10,12H2,1H3.

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

3-(3-chlorophenyl)-2-(methoxymethyl)-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one has a molecular weight of 423.93 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-2-(methoxymethyl)-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 66504133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).