4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-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

C22H17F3N6O4S — CID 17021096

IUPAC4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-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(C2NC(=O)c3sc4nc(C(F)(F)F)cc(C)c4c3N2)cc1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C22H17F3N6O4S/c1-10-5-15(22(23,24)25)27-21-16(10)17-18(36-21)20(32)29-19(28-17)11-3-4-14(35-2)12(6-11)8-30-9-13(7-26-30)31(33)34/h3-7,9,19,28H,8H2,1-2H3,(H,29,32)
InChIKeyXJTZMRWGPNQGDY-UHFFFAOYSA-N
MW518.48 g/mol
LogP4.64
Rot. Bonds5

About 4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-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-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-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 17021096) has the molecular formula C22H17F3N6O4S and a molecular weight of 518.48 g/mol. Its IUPAC name is 4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-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-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-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 CID17021096
Molecular FormulaC22H17F3N6O4S
Molecular Weight518.48 g/mol
Exact Mass518.10
IUPAC Name4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-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(C2NC(=O)c3sc4nc(C(F)(F)F)cc(C)c4c3N2)cc1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C22H17F3N6O4S/c1-10-5-15(22(23,24)25)27-21-16(10)17-18(36-21)20(32)29-19(28-17)11-3-4-14(35-2)12(6-11)8-30-9-13(7-26-30)31(33)34/h3-7,9,19,28H,8H2,1-2H3,(H,29,32)
InChIKeyXJTZMRWGPNQGDY-UHFFFAOYSA-N
XLogP4.64
TPSA124.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.48
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-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-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-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 17021096) is 4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-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-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-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-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-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(C2NC(=O)c3sc4nc(C(F)(F)F)cc(C)c4c3N2)cc1Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-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 XJTZMRWGPNQGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O4S/c1-10-5-15(22(23,24)25)27-21-16(10)17-18(36-21)20(32)29-19(28-17)11-3-4-14(35-2)12(6-11)8-30-9-13(7-26-30)31(33)34/h3-7,9,19,28H,8H2,1-2H3,(H,29,32).
What are the key properties of 4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-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-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-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 518.48 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-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 17021096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).