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

C15H14F3N5OS — CID 29090273

IUPAC7-(1-ethyl-5-methylpyrazol-4-yl)-1-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCCn1ncc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C)c3n2)c1C
InChIInChI=1S/C15H14F3N5OS/c1-4-23-7(2)8(6-19-23)10-5-9(15(16,17)18)11-12(20-10)22(3)14(25)21-13(11)24/h5-6H,4H2,1-3H3,(H,21,24,25)
InChIKeyMURHZSGQIQEXOY-UHFFFAOYSA-N
MW369.37 g/mol
LogP3.20
Rot. Bonds2

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

7-(1-ethyl-5-methylpyrazol-4-yl)-1-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090273) has the molecular formula C15H14F3N5OS and a molecular weight of 369.37 g/mol. Its IUPAC name is 7-(1-ethyl-5-methylpyrazol-4-yl)-1-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(1-ethyl-5-methylpyrazol-4-yl)-1-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID29090273
Molecular FormulaC15H14F3N5OS
Molecular Weight369.37 g/mol
Exact Mass369.09
IUPAC Name7-(1-ethyl-5-methylpyrazol-4-yl)-1-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCCn1ncc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C)c3n2)c1C
InChIInChI=1S/C15H14F3N5OS/c1-4-23-7(2)8(6-19-23)10-5-9(15(16,17)18)11-12(20-10)22(3)14(25)21-13(11)24/h5-6H,4H2,1-3H3,(H,21,24,25)
InChIKeyMURHZSGQIQEXOY-UHFFFAOYSA-N
XLogP3.20
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 53.20
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 7-(1-ethyl-5-methylpyrazol-4-yl)-1-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(1-ethyl-5-methylpyrazol-4-yl)-1-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 29090273) is 7-(1-ethyl-5-methylpyrazol-4-yl)-1-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(1-ethyl-5-methylpyrazol-4-yl)-1-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(1-ethyl-5-methylpyrazol-4-yl)-1-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is CCn1ncc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C)c3n2)c1C.
What is the InChIKey of 7-(1-ethyl-5-methylpyrazol-4-yl)-1-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is MURHZSGQIQEXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5OS/c1-4-23-7(2)8(6-19-23)10-5-9(15(16,17)18)11-12(20-10)22(3)14(25)21-13(11)24/h5-6H,4H2,1-3H3,(H,21,24,25).
What are the key properties of 7-(1-ethyl-5-methylpyrazol-4-yl)-1-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
7-(1-ethyl-5-methylpyrazol-4-yl)-1-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 369.37 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-ethyl-5-methylpyrazol-4-yl)-1-methyl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).