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

C13H16ClN5O3S — CID 135862061

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

6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135862061) has the molecular formula C13H16ClN5O3S and a molecular weight of 357.82 g/mol. Its IUPAC name is 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135862061
• Molecular Formula: C13H16ClN5O3S
• Molecular Weight: 357.82 g/mol
• Exact Mass: 357.07
• IUPAC Name: 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: Cn1cc(Cl)c(CN2CCc3nc(S(C)(=O)=O)[nH]c(=O)c3C2)n1
• InChI: InChI=1S/C13H16ClN5O3S/c1-18-6-9(14)11(17-18)7-19-4-3-10-8(5-19)12(20)16-13(15-10)23(2,21)22/h6H,3-5,7H2,1-2H3,(H,15,16,20)
• InChIKey: SDZVZSBFBVNKEY-UHFFFAOYSA-N
• XLogP: 0.12
• TPSA: 100.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.82
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135862061) is 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cn1cc(Cl)c(CN2CCc3nc(S(C)(=O)=O)[nH]c(=O)c3C2)n1.

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

The InChIKey is SDZVZSBFBVNKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O3S/c1-18-6-9(14)11(17-18)7-19-4-3-10-8(5-19)12(20)16-13(15-10)23(2,21)22/h6H,3-5,7H2,1-2H3,(H,15,16,20).

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

6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 357.82 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135862061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).