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

C17H16F3N5OS — CID 29090288

IUPAC1-cyclopentyl-7-(1-methylpyrazol-3-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCn1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C4CCCC4)c3n2)n1
InChIInChI=1S/C17H16F3N5OS/c1-24-7-6-11(23-24)12-8-10(17(18,19)20)13-14(21-12)25(9-4-2-3-5-9)16(27)22-15(13)26/h6-9H,2-5H2,1H3,(H,22,26,27)
InChIKeyBYVNJSRQJFLUAW-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.99
Rot. Bonds2

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

1-cyclopentyl-7-(1-methylpyrazol-3-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090288) has the molecular formula C17H16F3N5OS and a molecular weight of 395.41 g/mol. Its IUPAC name is 1-cyclopentyl-7-(1-methylpyrazol-3-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-cyclopentyl-7-(1-methylpyrazol-3-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID29090288
Molecular FormulaC17H16F3N5OS
Molecular Weight395.41 g/mol
Exact Mass395.10
IUPAC Name1-cyclopentyl-7-(1-methylpyrazol-3-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCn1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C4CCCC4)c3n2)n1
InChIInChI=1S/C17H16F3N5OS/c1-24-7-6-11(23-24)12-8-10(17(18,19)20)13-14(21-12)25(9-4-2-3-5-9)16(27)22-15(13)26/h6-9H,2-5H2,1H3,(H,22,26,27)
InChIKeyBYVNJSRQJFLUAW-UHFFFAOYSA-N
XLogP3.99
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.99
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-cyclopentyl-7-(1-methylpyrazol-3-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 1-cyclopentyl-7-(1-methylpyrazol-3-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 29090288) is 1-cyclopentyl-7-(1-methylpyrazol-3-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-cyclopentyl-7-(1-methylpyrazol-3-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 1-cyclopentyl-7-(1-methylpyrazol-3-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is Cn1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C4CCCC4)c3n2)n1.
What is the InChIKey of 1-cyclopentyl-7-(1-methylpyrazol-3-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is BYVNJSRQJFLUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5OS/c1-24-7-6-11(23-24)12-8-10(17(18,19)20)13-14(21-12)25(9-4-2-3-5-9)16(27)22-15(13)26/h6-9H,2-5H2,1H3,(H,22,26,27).
What are the key properties of 1-cyclopentyl-7-(1-methylpyrazol-3-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
1-cyclopentyl-7-(1-methylpyrazol-3-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 395.41 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-7-(1-methylpyrazol-3-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).