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

C12H14ClN5O3S — CID 135862081

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

6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135862081) has the molecular formula C12H14ClN5O3S and a molecular weight of 343.80 g/mol. Its IUPAC name is 6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135862081
• Molecular Formula: C12H14ClN5O3S
• Molecular Weight: 343.80 g/mol
• Exact Mass: 343.05
• IUPAC Name: 6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: CS(=O)(=O)c1nc2c(c(=O)[nH]1)CN(Cc1[nH]ncc1Cl)CC2
• InChI: InChI=1S/C12H14ClN5O3S/c1-22(20,21)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: GNCXSSDOZYNTGS-UHFFFAOYSA-N
• XLogP: 0.11
• TPSA: 111.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.80
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135862081) is 6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-methylsulfonyl-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-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CS(=O)(=O)c1nc2c(c(=O)[nH]1)CN(Cc1[nH]ncc1Cl)CC2.

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

The InChIKey is GNCXSSDOZYNTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O3S/c1-22(20,21)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-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 343.80 g/mol, XLogP of 0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135862081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).