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

C15H13F2N5OS — CID 29090222

IUPAC1-cyclopropyl-5-(difluoromethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCn1ccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(C4CC4)c3n2)n1
InChIInChI=1S/C15H13F2N5OS/c1-21-5-4-9(20-21)10-6-8(12(16)17)11-13(18-10)22(7-2-3-7)15(24)19-14(11)23/h4-7,12H,2-3H2,1H3,(H,19,23,24)
InChIKeyMMLLTVKYHUAMEB-UHFFFAOYSA-N
MW349.37 g/mol
LogP3.13
Rot. Bonds3

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

1-cyclopropyl-5-(difluoromethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090222) has the molecular formula C15H13F2N5OS and a molecular weight of 349.37 g/mol. Its IUPAC name is 1-cyclopropyl-5-(difluoromethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-cyclopropyl-5-(difluoromethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
PubChem CID29090222
Molecular FormulaC15H13F2N5OS
Molecular Weight349.37 g/mol
Exact Mass349.08
IUPAC Name1-cyclopropyl-5-(difluoromethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCn1ccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(C4CC4)c3n2)n1
InChIInChI=1S/C15H13F2N5OS/c1-21-5-4-9(20-21)10-6-8(12(16)17)11-13(18-10)22(7-2-3-7)15(24)19-14(11)23/h4-7,12H,2-3H2,1H3,(H,19,23,24)
InChIKeyMMLLTVKYHUAMEB-UHFFFAOYSA-N
XLogP3.13
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 53.13
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 1-cyclopropyl-5-(difluoromethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 1-cyclopropyl-5-(difluoromethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (CID 29090222) is 1-cyclopropyl-5-(difluoromethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-cyclopropyl-5-(difluoromethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 1-cyclopropyl-5-(difluoromethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is Cn1ccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(C4CC4)c3n2)n1.
What is the InChIKey of 1-cyclopropyl-5-(difluoromethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The InChIKey is MMLLTVKYHUAMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N5OS/c1-21-5-4-9(20-21)10-6-8(12(16)17)11-13(18-10)22(7-2-3-7)15(24)19-14(11)23/h4-7,12H,2-3H2,1H3,(H,19,23,24).
What are the key properties of 1-cyclopropyl-5-(difluoromethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
1-cyclopropyl-5-(difluoromethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one has a molecular weight of 349.37 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-5-(difluoromethyl)-7-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).