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

C16H16F3N5OS — CID 29090264

IUPAC7-(1-ethylpyrazol-4-yl)-1-propan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCCn1cc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C(C)C)c3n2)cn1
InChIInChI=1S/C16H16F3N5OS/c1-4-23-7-9(6-20-23)11-5-10(16(17,18)19)12-13(21-11)24(8(2)3)15(26)22-14(12)25/h5-8H,4H2,1-3H3,(H,22,25,26)
InChIKeyYWLQSZAENSEIGU-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.94
Rot. Bonds3

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

7-(1-ethylpyrazol-4-yl)-1-propan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090264) has the molecular formula C16H16F3N5OS and a molecular weight of 383.40 g/mol. Its IUPAC name is 7-(1-ethylpyrazol-4-yl)-1-propan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(1-ethylpyrazol-4-yl)-1-propan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID29090264
Molecular FormulaC16H16F3N5OS
Molecular Weight383.40 g/mol
Exact Mass383.10
IUPAC Name7-(1-ethylpyrazol-4-yl)-1-propan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCCn1cc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C(C)C)c3n2)cn1
InChIInChI=1S/C16H16F3N5OS/c1-4-23-7-9(6-20-23)11-5-10(16(17,18)19)12-13(21-11)24(8(2)3)15(26)22-14(12)25/h5-8H,4H2,1-3H3,(H,22,25,26)
InChIKeyYWLQSZAENSEIGU-UHFFFAOYSA-N
XLogP3.94
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.94
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-propan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(1-ethylpyrazol-4-yl)-1-propan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 29090264) is 7-(1-ethylpyrazol-4-yl)-1-propan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(1-ethylpyrazol-4-yl)-1-propan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(1-ethylpyrazol-4-yl)-1-propan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is CCn1cc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C(C)C)c3n2)cn1.
What is the InChIKey of 7-(1-ethylpyrazol-4-yl)-1-propan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is YWLQSZAENSEIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5OS/c1-4-23-7-9(6-20-23)11-5-10(16(17,18)19)12-13(21-11)24(8(2)3)15(26)22-14(12)25/h5-8H,4H2,1-3H3,(H,22,25,26).
What are the key properties of 7-(1-ethylpyrazol-4-yl)-1-propan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
7-(1-ethylpyrazol-4-yl)-1-propan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 383.40 g/mol, XLogP of 3.94, 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-propan-2-yl-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).