4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-[[4-(trifluoromethoxy)-1H-pyrazol-5-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol

C17H14F4N8O2S — CID 167158251

IUPAC4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-[[4-(trifluoromethoxy)-1H-pyrazol-5-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol
SMILESCn1c2c(c3sc(Cc4[nH]ncc4F)nc31)C=NN(Cc1[nH]ncc1OC(F)(F)F)C2O
InChIInChI=1S/C17H14F4N8O2S/c1-28-13-7(14-15(28)25-12(32-14)2-9-8(18)4-22-26-9)3-24-29(16(13)30)6-10-11(5-23-27-10)31-17(19,20)21/h3-5,16,30H,2,6H2,1H3,(H,22,26)(H,23,27)
InChIKeyOKWYOPNAHQPYRJ-UHFFFAOYSA-N
MW470.41 g/mol
LogP2.55
Rot. Bonds5

About 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-[[4-(trifluoromethoxy)-1H-pyrazol-5-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol

4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-[[4-(trifluoromethoxy)-1H-pyrazol-5-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol (PubChem CID 167158251) has the molecular formula C17H14F4N8O2S and a molecular weight of 470.41 g/mol. Its IUPAC name is 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-[[4-(trifluoromethoxy)-1H-pyrazol-5-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol.

Molecular Properties

Compound Name4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-[[4-(trifluoromethoxy)-1H-pyrazol-5-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol
PubChem CID167158251
Molecular FormulaC17H14F4N8O2S
Molecular Weight470.41 g/mol
Exact Mass470.09
IUPAC Name4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-[[4-(trifluoromethoxy)-1H-pyrazol-5-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol
SMILESCn1c2c(c3sc(Cc4[nH]ncc4F)nc31)C=NN(Cc1[nH]ncc1OC(F)(F)F)C2O
InChIInChI=1S/C17H14F4N8O2S/c1-28-13-7(14-15(28)25-12(32-14)2-9-8(18)4-22-26-9)3-24-29(16(13)30)6-10-11(5-23-27-10)31-17(19,20)21/h3-5,16,30H,2,6H2,1H3,(H,22,26)(H,23,27)
InChIKeyOKWYOPNAHQPYRJ-UHFFFAOYSA-N
XLogP2.55
TPSA120.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-[[4-(trifluoromethoxy)-1H-pyrazol-5-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-[[4-(trifluoromethoxy)-1H-pyrazol-5-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol?
The IUPAC name of 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-[[4-(trifluoromethoxy)-1H-pyrazol-5-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol (CID 167158251) is 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-[[4-(trifluoromethoxy)-1H-pyrazol-5-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol.
What is the SMILES notation for 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-[[4-(trifluoromethoxy)-1H-pyrazol-5-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol?
The canonical SMILES for 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-[[4-(trifluoromethoxy)-1H-pyrazol-5-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol is Cn1c2c(c3sc(Cc4[nH]ncc4F)nc31)C=NN(Cc1[nH]ncc1OC(F)(F)F)C2O.
What is the InChIKey of 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-[[4-(trifluoromethoxy)-1H-pyrazol-5-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol?
The InChIKey is OKWYOPNAHQPYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N8O2S/c1-28-13-7(14-15(28)25-12(32-14)2-9-8(18)4-22-26-9)3-24-29(16(13)30)6-10-11(5-23-27-10)31-17(19,20)21/h3-5,16,30H,2,6H2,1H3,(H,22,26)(H,23,27).
What are the key properties of 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-[[4-(trifluoromethoxy)-1H-pyrazol-5-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol?
4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-[[4-(trifluoromethoxy)-1H-pyrazol-5-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol has a molecular weight of 470.41 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-10-[[4-(trifluoromethoxy)-1H-pyrazol-5-yl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-ol is sourced from PubChem (CID 167158251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).