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

C20H16F3N5OS — CID 19614092

IUPAC7-(1-ethylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCCn1cc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(-c4ccccc4C)c3n2)cn1
InChIInChI=1S/C20H16F3N5OS/c1-3-27-10-12(9-24-27)14-8-13(20(21,22)23)16-17(25-14)28(19(30)26-18(16)29)15-7-5-4-6-11(15)2/h4-10H,3H2,1-2H3,(H,26,29,30)
InChIKeyHLTNZZUKXKPUDM-UHFFFAOYSA-N
MW431.44 g/mol
LogP4.65
Rot. Bonds3

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

7-(1-ethylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 19614092) has the molecular formula C20H16F3N5OS and a molecular weight of 431.44 g/mol. Its IUPAC name is 7-(1-ethylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(1-ethylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID19614092
Molecular FormulaC20H16F3N5OS
Molecular Weight431.44 g/mol
Exact Mass431.10
IUPAC Name7-(1-ethylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCCn1cc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(-c4ccccc4C)c3n2)cn1
InChIInChI=1S/C20H16F3N5OS/c1-3-27-10-12(9-24-27)14-8-13(20(21,22)23)16-17(25-14)28(19(30)26-18(16)29)15-7-5-4-6-11(15)2/h4-10H,3H2,1-2H3,(H,26,29,30)
InChIKeyHLTNZZUKXKPUDM-UHFFFAOYSA-N
XLogP4.65
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.65
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-ethylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(1-ethylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 19614092) is 7-(1-ethylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(1-ethylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(1-ethylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is CCn1cc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(-c4ccccc4C)c3n2)cn1.
What is the InChIKey of 7-(1-ethylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is HLTNZZUKXKPUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5OS/c1-3-27-10-12(9-24-27)14-8-13(20(21,22)23)16-17(25-14)28(19(30)26-18(16)29)15-7-5-4-6-11(15)2/h4-10H,3H2,1-2H3,(H,26,29,30).
What are the key properties of 7-(1-ethylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
7-(1-ethylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 431.44 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-ethylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 19614092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).