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

C13H16ClN5OS — CID 135862050

IUPAC6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCSc1nc2c(c(=O)[nH]1)CN(Cc1nn(C)cc1Cl)CC2
InChIInChI=1S/C13H16ClN5OS/c1-18-6-9(14)11(17-18)7-19-4-3-10-8(5-19)12(20)16-13(15-10)21-2/h6H,3-5,7H2,1-2H3,(H,15,16,20)
InChIKeyNQSBWFCGAOMFSE-UHFFFAOYSA-N
MW325.83 g/mol
LogP1.44
Rot. Bonds3

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

6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135862050) has the molecular formula C13H16ClN5OS and a molecular weight of 325.83 g/mol. Its IUPAC name is 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135862050
Molecular FormulaC13H16ClN5OS
Molecular Weight325.83 g/mol
Exact Mass325.08
IUPAC Name6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCSc1nc2c(c(=O)[nH]1)CN(Cc1nn(C)cc1Cl)CC2
InChIInChI=1S/C13H16ClN5OS/c1-18-6-9(14)11(17-18)7-19-4-3-10-8(5-19)12(20)16-13(15-10)21-2/h6H,3-5,7H2,1-2H3,(H,15,16,20)
InChIKeyNQSBWFCGAOMFSE-UHFFFAOYSA-N
XLogP1.44
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.83
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(4-Chloro-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862054
2-[(4-Chloro-1-ethylpyrazol-3-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593321
6-[(4-Chloro-1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24907681
6-[(5-Chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861850
6-[(4-Chloro-1-methylpyrazol-3-yl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862051
6-[(4-Chloro-1-methylpyrazol-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862052
2-Tert-butyl-6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862053
6-[(4-Chloro-1-methylpyrazol-3-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862056
2-Amino-6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862057
6-[(4-Chloro-1-methylpyrazol-3-yl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862060
6-[(4-Chloro-1-methylpyrazol-3-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862061
6-[(4-Chloro-1-methylpyrazol-3-yl)methyl]-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862064

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135862050) is 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-methylsulfanyl-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-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CSc1nc2c(c(=O)[nH]1)CN(Cc1nn(C)cc1Cl)CC2.
What is the InChIKey of 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is NQSBWFCGAOMFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5OS/c1-18-6-9(14)11(17-18)7-19-4-3-10-8(5-19)12(20)16-13(15-10)21-2/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-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 325.83 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135862050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).