6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C12H14ClN5OS — CID 135862070

About 6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135862070) has the molecular formula C12H14ClN5OS and a molecular weight of 311.80 g/mol. Its IUPAC name is 6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135862070
• Molecular Formula: C12H14ClN5OS
• Molecular Weight: 311.80 g/mol
• Exact Mass: 311.06
• IUPAC Name: 6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: CSc1nc2c(c(=O)[nH]1)CN(Cc1[nH]ncc1Cl)CC2
• InChI: InChI=1S/C12H14ClN5OS/c1-20-12-15-9-2-3-18(5-7(9)11(19)16-12)6-10-8(13)4-14-17-10/h4H,2-3,5-6H2,1H3,(H,14,17)(H,15,16,19)
• InChIKey: CFJALMYTVMVCTR-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.80
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135862070) is 6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CSc1nc2c(c(=O)[nH]1)CN(Cc1[nH]ncc1Cl)CC2.

What is the InChIKey of 6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is CFJALMYTVMVCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5OS/c1-20-12-15-9-2-3-18(5-7(9)11(19)16-12)6-10-8(13)4-14-17-10/h4H,2-3,5-6H2,1H3,(H,14,17)(H,15,16,19).

What are the key properties of 6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 311.80 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135862070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).