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

C17H18F3N5OS — CID 19614072

IUPAC1-butyl-7-(1,3-dimethylpyrazol-4-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCCCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cn(C)nc3C)nc21
InChIInChI=1S/C17H18F3N5OS/c1-4-5-6-25-14-13(15(26)22-16(25)27)11(17(18,19)20)7-12(21-14)10-8-24(3)23-9(10)2/h7-8H,4-6H2,1-3H3,(H,22,26,27)
InChIKeyVPONJHDWUXCRSV-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.98
Rot. Bonds4

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

1-butyl-7-(1,3-dimethylpyrazol-4-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 19614072) has the molecular formula C17H18F3N5OS and a molecular weight of 397.43 g/mol. Its IUPAC name is 1-butyl-7-(1,3-dimethylpyrazol-4-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-butyl-7-(1,3-dimethylpyrazol-4-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID19614072
Molecular FormulaC17H18F3N5OS
Molecular Weight397.43 g/mol
Exact Mass397.12
IUPAC Name1-butyl-7-(1,3-dimethylpyrazol-4-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCCCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cn(C)nc3C)nc21
InChIInChI=1S/C17H18F3N5OS/c1-4-5-6-25-14-13(15(26)22-16(25)27)11(17(18,19)20)7-12(21-14)10-8-24(3)23-9(10)2/h7-8H,4-6H2,1-3H3,(H,22,26,27)
InChIKeyVPONJHDWUXCRSV-UHFFFAOYSA-N
XLogP3.98
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.98
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-butyl-7-(1,3-dimethylpyrazol-4-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 1-butyl-7-(1,3-dimethylpyrazol-4-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 19614072) is 1-butyl-7-(1,3-dimethylpyrazol-4-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-butyl-7-(1,3-dimethylpyrazol-4-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 1-butyl-7-(1,3-dimethylpyrazol-4-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is CCCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cn(C)nc3C)nc21.
What is the InChIKey of 1-butyl-7-(1,3-dimethylpyrazol-4-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is VPONJHDWUXCRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5OS/c1-4-5-6-25-14-13(15(26)22-16(25)27)11(17(18,19)20)7-12(21-14)10-8-24(3)23-9(10)2/h7-8H,4-6H2,1-3H3,(H,22,26,27).
What are the key properties of 1-butyl-7-(1,3-dimethylpyrazol-4-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
1-butyl-7-(1,3-dimethylpyrazol-4-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 397.43 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-7-(1,3-dimethylpyrazol-4-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 19614072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).