7-(1-ethylpyrazol-4-yl)-1-(3-methoxypropyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

C17H18F3N5O2S — CID 29091316

IUPAC7-(1-ethylpyrazol-4-yl)-1-(3-methoxypropyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCCn1cc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(CCCOC)c3n2)cn1
InChIInChI=1S/C17H18F3N5O2S/c1-3-24-9-10(8-21-24)12-7-11(17(18,19)20)13-14(22-12)25(5-4-6-27-2)16(28)23-15(13)26/h7-9H,3-6H2,1-2H3,(H,23,26,28)
InChIKeyCMQZXXQRNSGBHW-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.39
Rot. Bonds6

About 7-(1-ethylpyrazol-4-yl)-1-(3-methoxypropyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

7-(1-ethylpyrazol-4-yl)-1-(3-methoxypropyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 29091316) has the molecular formula C17H18F3N5O2S and a molecular weight of 413.43 g/mol. Its IUPAC name is 7-(1-ethylpyrazol-4-yl)-1-(3-methoxypropyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(1-ethylpyrazol-4-yl)-1-(3-methoxypropyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID29091316
Molecular FormulaC17H18F3N5O2S
Molecular Weight413.43 g/mol
Exact Mass413.11
IUPAC Name7-(1-ethylpyrazol-4-yl)-1-(3-methoxypropyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCCn1cc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(CCCOC)c3n2)cn1
InChIInChI=1S/C17H18F3N5O2S/c1-3-24-9-10(8-21-24)12-7-11(17(18,19)20)13-14(22-12)25(5-4-6-27-2)16(28)23-15(13)26/h7-9H,3-6H2,1-2H3,(H,23,26,28)
InChIKeyCMQZXXQRNSGBHW-UHFFFAOYSA-N
XLogP3.39
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(1-ethylpyrazol-4-yl)-1-(3-methoxypropyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(1-ethylpyrazol-4-yl)-1-(3-methoxypropyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 29091316) is 7-(1-ethylpyrazol-4-yl)-1-(3-methoxypropyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(1-ethylpyrazol-4-yl)-1-(3-methoxypropyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(1-ethylpyrazol-4-yl)-1-(3-methoxypropyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is CCn1cc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(CCCOC)c3n2)cn1.
What is the InChIKey of 7-(1-ethylpyrazol-4-yl)-1-(3-methoxypropyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is CMQZXXQRNSGBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O2S/c1-3-24-9-10(8-21-24)12-7-11(17(18,19)20)13-14(22-12)25(5-4-6-27-2)16(28)23-15(13)26/h7-9H,3-6H2,1-2H3,(H,23,26,28).
What are the key properties of 7-(1-ethylpyrazol-4-yl)-1-(3-methoxypropyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
7-(1-ethylpyrazol-4-yl)-1-(3-methoxypropyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 413.43 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-ethylpyrazol-4-yl)-1-(3-methoxypropyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29091316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).