4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one

C21H16F3N5O2S — CID 4766833

IUPAC4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
SMILESCOc1ccc(-c2[nH]ncc2C2NC(=O)c3sc4nc(C(F)(F)F)cc(C)c4c3N2)cc1
InChIInChI=1S/C21H16F3N5O2S/c1-9-7-13(21(22,23)24)26-20-14(9)16-17(32-20)19(30)28-18(27-16)12-8-25-29-15(12)10-3-5-11(31-2)6-4-10/h3-8,18,27H,1-2H3,(H,25,29)(H,28,30)
InChIKeyFVYLQOGSUFQRTN-UHFFFAOYSA-N
MW459.45 g/mol
LogP4.88
Rot. Bonds3

About 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one

4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one (PubChem CID 4766833) has the molecular formula C21H16F3N5O2S and a molecular weight of 459.45 g/mol. Its IUPAC name is 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one.

Molecular Properties

Compound Name4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
PubChem CID4766833
Molecular FormulaC21H16F3N5O2S
Molecular Weight459.45 g/mol
Exact Mass459.10
IUPAC Name4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
SMILESCOc1ccc(-c2[nH]ncc2C2NC(=O)c3sc4nc(C(F)(F)F)cc(C)c4c3N2)cc1
InChIInChI=1S/C21H16F3N5O2S/c1-9-7-13(21(22,23)24)26-20-14(9)16-17(32-20)19(30)28-18(27-16)12-8-25-29-15(12)10-3-5-11(31-2)6-4-10/h3-8,18,27H,1-2H3,(H,25,29)(H,28,30)
InChIKeyFVYLQOGSUFQRTN-UHFFFAOYSA-N
XLogP4.88
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?
The IUPAC name of 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one (CID 4766833) is 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one.
What is the SMILES notation for 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?
The canonical SMILES for 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one is COc1ccc(-c2[nH]ncc2C2NC(=O)c3sc4nc(C(F)(F)F)cc(C)c4c3N2)cc1.
What is the InChIKey of 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?
The InChIKey is FVYLQOGSUFQRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2S/c1-9-7-13(21(22,23)24)26-20-14(9)16-17(32-20)19(30)28-18(27-16)12-8-25-29-15(12)10-3-5-11(31-2)6-4-10/h3-8,18,27H,1-2H3,(H,25,29)(H,28,30).
What are the key properties of 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?
4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one has a molecular weight of 459.45 g/mol, XLogP of 4.88, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one is sourced from PubChem (CID 4766833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).