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

C17H18F3N5OS — CID 44823570

IUPAC1-butan-2-yl-7-(1-ethylpyrazol-4-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCCC(C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cnn(CC)c3)nc21
InChIInChI=1S/C17H18F3N5OS/c1-4-9(3)25-14-13(15(26)23-16(25)27)11(17(18,19)20)6-12(22-14)10-7-21-24(5-2)8-10/h6-9H,4-5H2,1-3H3,(H,23,26,27)
InChIKeyWBVFFMWQVMTHGH-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.33
Rot. Bonds4

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

1-butan-2-yl-7-(1-ethylpyrazol-4-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 44823570) has the molecular formula C17H18F3N5OS and a molecular weight of 397.43 g/mol. Its IUPAC name is 1-butan-2-yl-7-(1-ethylpyrazol-4-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-butan-2-yl-7-(1-ethylpyrazol-4-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID44823570
Molecular FormulaC17H18F3N5OS
Molecular Weight397.43 g/mol
Exact Mass397.12
IUPAC Name1-butan-2-yl-7-(1-ethylpyrazol-4-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCCC(C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cnn(CC)c3)nc21
InChIInChI=1S/C17H18F3N5OS/c1-4-9(3)25-14-13(15(26)23-16(25)27)11(17(18,19)20)6-12(22-14)10-7-21-24(5-2)8-10/h6-9H,4-5H2,1-3H3,(H,23,26,27)
InChIKeyWBVFFMWQVMTHGH-UHFFFAOYSA-N
XLogP4.33
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 ≤ 54.33
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-butan-2-yl-7-(1-ethylpyrazol-4-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 1-butan-2-yl-7-(1-ethylpyrazol-4-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 44823570) is 1-butan-2-yl-7-(1-ethylpyrazol-4-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-butan-2-yl-7-(1-ethylpyrazol-4-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 1-butan-2-yl-7-(1-ethylpyrazol-4-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is CCC(C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cnn(CC)c3)nc21.
What is the InChIKey of 1-butan-2-yl-7-(1-ethylpyrazol-4-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is WBVFFMWQVMTHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5OS/c1-4-9(3)25-14-13(15(26)23-16(25)27)11(17(18,19)20)6-12(22-14)10-7-21-24(5-2)8-10/h6-9H,4-5H2,1-3H3,(H,23,26,27).
What are the key properties of 1-butan-2-yl-7-(1-ethylpyrazol-4-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
1-butan-2-yl-7-(1-ethylpyrazol-4-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 397.43 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-7-(1-ethylpyrazol-4-yl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 44823570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).