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

C16H15F2N5OS — CID 29090299

IUPAC1-cyclopropyl-5-(difluoromethyl)-7-(1-ethylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCCn1cc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(C4CC4)c3n2)cn1
InChIInChI=1S/C16H15F2N5OS/c1-2-22-7-8(6-19-22)11-5-10(13(17)18)12-14(20-11)23(9-3-4-9)16(25)21-15(12)24/h5-7,9,13H,2-4H2,1H3,(H,21,24,25)
InChIKeyWAVNSUQHKJRMOM-UHFFFAOYSA-N
MW363.39 g/mol
LogP3.61
Rot. Bonds4

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

1-cyclopropyl-5-(difluoromethyl)-7-(1-ethylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090299) has the molecular formula C16H15F2N5OS and a molecular weight of 363.39 g/mol. Its IUPAC name is 1-cyclopropyl-5-(difluoromethyl)-7-(1-ethylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-cyclopropyl-5-(difluoromethyl)-7-(1-ethylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
PubChem CID29090299
Molecular FormulaC16H15F2N5OS
Molecular Weight363.39 g/mol
Exact Mass363.10
IUPAC Name1-cyclopropyl-5-(difluoromethyl)-7-(1-ethylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCCn1cc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(C4CC4)c3n2)cn1
InChIInChI=1S/C16H15F2N5OS/c1-2-22-7-8(6-19-22)11-5-10(13(17)18)12-14(20-11)23(9-3-4-9)16(25)21-15(12)24/h5-7,9,13H,2-4H2,1H3,(H,21,24,25)
InChIKeyWAVNSUQHKJRMOM-UHFFFAOYSA-N
XLogP3.61
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.61
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-ethylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 1-cyclopropyl-5-(difluoromethyl)-7-(1-ethylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (CID 29090299) is 1-cyclopropyl-5-(difluoromethyl)-7-(1-ethylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-cyclopropyl-5-(difluoromethyl)-7-(1-ethylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 1-cyclopropyl-5-(difluoromethyl)-7-(1-ethylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is CCn1cc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(C4CC4)c3n2)cn1.
What is the InChIKey of 1-cyclopropyl-5-(difluoromethyl)-7-(1-ethylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The InChIKey is WAVNSUQHKJRMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N5OS/c1-2-22-7-8(6-19-22)11-5-10(13(17)18)12-14(20-11)23(9-3-4-9)16(25)21-15(12)24/h5-7,9,13H,2-4H2,1H3,(H,21,24,25).
What are the key properties of 1-cyclopropyl-5-(difluoromethyl)-7-(1-ethylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
1-cyclopropyl-5-(difluoromethyl)-7-(1-ethylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one has a molecular weight of 363.39 g/mol, XLogP of 3.61, 4 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-ethylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).