4-[(4,6-dichloro-3-pyridinyl)methyl]-2-ethylsulfinyl-5-methylpyrazolo[1,5-a]pyrimidin-7-one

C15H14Cl2N4O2S — CID 118594789

IUPAC4-[(4,6-dichloro-3-pyridinyl)methyl]-2-ethylsulfinyl-5-methylpyrazolo[1,5-a]pyrimidin-7-one
SMILESCCS(=O)c1cc2n(Cc3cnc(Cl)cc3Cl)c(C)cc(=O)n2n1
InChIInChI=1S/C15H14Cl2N4O2S/c1-3-24(23)13-6-14-20(9(2)4-15(22)21(14)19-13)8-10-7-18-12(17)5-11(10)16/h4-7H,3,8H2,1-2H3
InChIKeyHPVPVPOJLSSLSQ-UHFFFAOYSA-N
MW385.28 g/mol
LogP2.68
Rot. Bonds4

About 4-[(4,6-dichloro-3-pyridinyl)methyl]-2-ethylsulfinyl-5-methylpyrazolo[1,5-a]pyrimidin-7-one

4-[(4,6-dichloro-3-pyridinyl)methyl]-2-ethylsulfinyl-5-methylpyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 118594789) has the molecular formula C15H14Cl2N4O2S and a molecular weight of 385.28 g/mol. Its IUPAC name is 4-[(4,6-dichloro-3-pyridinyl)methyl]-2-ethylsulfinyl-5-methylpyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(4,6-dichloro-3-pyridinyl)methyl]-2-ethylsulfinyl-5-methylpyrazolo[1,5-a]pyrimidin-7-one
PubChem CID118594789
Molecular FormulaC15H14Cl2N4O2S
Molecular Weight385.28 g/mol
Exact Mass384.02
IUPAC Name4-[(4,6-dichloro-3-pyridinyl)methyl]-2-ethylsulfinyl-5-methylpyrazolo[1,5-a]pyrimidin-7-one
SMILESCCS(=O)c1cc2n(Cc3cnc(Cl)cc3Cl)c(C)cc(=O)n2n1
InChIInChI=1S/C15H14Cl2N4O2S/c1-3-24(23)13-6-14-20(9(2)4-15(22)21(14)19-13)8-10-7-18-12(17)5-11(10)16/h4-7H,3,8H2,1-2H3
InChIKeyHPVPVPOJLSSLSQ-UHFFFAOYSA-N
XLogP2.68
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.28
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[(6-chloro-3-pyridinyl)methyl]-2-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one
CID 118594778
2-[(4,6-dichloro-3-pyridinyl)methyl]-5-methylpyridazin-3-one
CID 106548658
2-butan-2-ylsulfonyl-4-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-one
CID 118594877
1-[(4,6-dichloro-3-pyridinyl)methyl]-3-methylpyridin-2-one
CID 116519212
4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-one
CID 118594686
4-[(6-chloro-3-pyridinyl)methyl]-2-(methoxymethoxy)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 118589452
4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(4-nitrophenoxy)pyrazolo[1,5-a]pyrimidin-7-one
CID 118594868
2-[(4,6-dichloro-3-pyridinyl)methyl]pyridazin-3-one
CID 116519203
4-[(6-chloro-3-pyridinyl)methyl]-3-ethyl-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-one
CID 118594692
3,5-dibromo-1-[(4,6-dichloro-3-pyridinyl)methyl]pyridin-2-one
CID 116519291
2,4-dichloro-5-(imidazol-1-ylmethyl)pyridine
CID 116519118
4-[(6-chloro-3-pyridinyl)methyl]-5-ethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-one
CID 118594770

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dichloro-3-pyridinyl)methyl]-2-ethylsulfinyl-5-methylpyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 4-[(4,6-dichloro-3-pyridinyl)methyl]-2-ethylsulfinyl-5-methylpyrazolo[1,5-a]pyrimidin-7-one (CID 118594789) is 4-[(4,6-dichloro-3-pyridinyl)methyl]-2-ethylsulfinyl-5-methylpyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 4-[(4,6-dichloro-3-pyridinyl)methyl]-2-ethylsulfinyl-5-methylpyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 4-[(4,6-dichloro-3-pyridinyl)methyl]-2-ethylsulfinyl-5-methylpyrazolo[1,5-a]pyrimidin-7-one is CCS(=O)c1cc2n(Cc3cnc(Cl)cc3Cl)c(C)cc(=O)n2n1.
What is the InChIKey of 4-[(4,6-dichloro-3-pyridinyl)methyl]-2-ethylsulfinyl-5-methylpyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is HPVPVPOJLSSLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N4O2S/c1-3-24(23)13-6-14-20(9(2)4-15(22)21(14)19-13)8-10-7-18-12(17)5-11(10)16/h4-7H,3,8H2,1-2H3.
What are the key properties of 4-[(4,6-dichloro-3-pyridinyl)methyl]-2-ethylsulfinyl-5-methylpyrazolo[1,5-a]pyrimidin-7-one?
4-[(4,6-dichloro-3-pyridinyl)methyl]-2-ethylsulfinyl-5-methylpyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 385.28 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dichloro-3-pyridinyl)methyl]-2-ethylsulfinyl-5-methylpyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 118594789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).