5-(difluoromethyl)-7-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

C15H15F2N5OS — CID 29096285

IUPAC5-(difluoromethyl)-7-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCCn1cc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(C)c3n2)c(C)n1
InChIInChI=1S/C15H15F2N5OS/c1-4-22-6-9(7(2)20-22)10-5-8(12(16)17)11-13(18-10)21(3)15(24)19-14(11)23/h5-6,12H,4H2,1-3H3,(H,19,23,24)
InChIKeyDFVGCBCFCRXDBQ-UHFFFAOYSA-N
MW351.38 g/mol
LogP3.12
Rot. Bonds3

About 5-(difluoromethyl)-7-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

5-(difluoromethyl)-7-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (PubChem CID 29096285) has the molecular formula C15H15F2N5OS and a molecular weight of 351.38 g/mol. Its IUPAC name is 5-(difluoromethyl)-7-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(difluoromethyl)-7-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
PubChem CID29096285
Molecular FormulaC15H15F2N5OS
Molecular Weight351.38 g/mol
Exact Mass351.10
IUPAC Name5-(difluoromethyl)-7-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCCn1cc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(C)c3n2)c(C)n1
InChIInChI=1S/C15H15F2N5OS/c1-4-22-6-9(7(2)20-22)10-5-8(12(16)17)11-13(18-10)21(3)15(24)19-14(11)23/h5-6,12H,4H2,1-3H3,(H,19,23,24)
InChIKeyDFVGCBCFCRXDBQ-UHFFFAOYSA-N
XLogP3.12
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-7-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(difluoromethyl)-7-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (CID 29096285) is 5-(difluoromethyl)-7-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(difluoromethyl)-7-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(difluoromethyl)-7-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is CCn1cc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(C)c3n2)c(C)n1.
What is the InChIKey of 5-(difluoromethyl)-7-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The InChIKey is DFVGCBCFCRXDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N5OS/c1-4-22-6-9(7(2)20-22)10-5-8(12(16)17)11-13(18-10)21(3)15(24)19-14(11)23/h5-6,12H,4H2,1-3H3,(H,19,23,24).
What are the key properties of 5-(difluoromethyl)-7-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
5-(difluoromethyl)-7-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one has a molecular weight of 351.38 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-7-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29096285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).