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

C20H16F3N5OS — CID 19614158

IUPAC7-(1,5-dimethylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cnn(C)c3C)nc21
InChIInChI=1S/C20H16F3N5OS/c1-10-6-4-5-7-15(10)28-17-16(18(29)26-19(28)30)13(20(21,22)23)8-14(25-17)12-9-24-27(3)11(12)2/h4-9H,1-3H3,(H,26,29,30)
InChIKeyRBTAXTAKGKCLKV-UHFFFAOYSA-N
MW431.44 g/mol
LogP4.48
Rot. Bonds2

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

7-(1,5-dimethylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 19614158) has the molecular formula C20H16F3N5OS and a molecular weight of 431.44 g/mol. Its IUPAC name is 7-(1,5-dimethylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(1,5-dimethylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID19614158
Molecular FormulaC20H16F3N5OS
Molecular Weight431.44 g/mol
Exact Mass431.10
IUPAC Name7-(1,5-dimethylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cnn(C)c3C)nc21
InChIInChI=1S/C20H16F3N5OS/c1-10-6-4-5-7-15(10)28-17-16(18(29)26-19(28)30)13(20(21,22)23)8-14(25-17)12-9-24-27(3)11(12)2/h4-9H,1-3H3,(H,26,29,30)
InChIKeyRBTAXTAKGKCLKV-UHFFFAOYSA-N
XLogP4.48
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.48
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-(1,5-dimethylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(1,5-dimethylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 19614158) is 7-(1,5-dimethylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(1,5-dimethylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(1,5-dimethylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is Cc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cnn(C)c3C)nc21.
What is the InChIKey of 7-(1,5-dimethylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is RBTAXTAKGKCLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5OS/c1-10-6-4-5-7-15(10)28-17-16(18(29)26-19(28)30)13(20(21,22)23)8-14(25-17)12-9-24-27(3)11(12)2/h4-9H,1-3H3,(H,26,29,30).
What are the key properties of 7-(1,5-dimethylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
7-(1,5-dimethylpyrazol-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 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,5-dimethylpyrazol-4-yl)-1-(2-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 19614158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).