1-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea;1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea;1-[[5-(methoxymethyl)-2-methylphenyl]methyl]-3-[4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-1-phenylpyrazol-5-yl]urea;1-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea

C96H98F10N20O17S — CID 159992564

IUPAC1-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea;1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea;1-[[5-(methoxymethyl)-2-methylphenyl]methyl]-3-[4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-1-phenylpyrazol-5-yl]urea;1-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCc1ccc(C)c(CNC(=O)Nc2c(C)c(OCc3nnc(C)o3)nn2-c2ccccc2)c1.COCc1ccc(OC(F)(F)F)c(CNC(=O)Nc2c(C)c(-c3cnc(OC)nc3)nn2-c2ccccc2)c1.COCc1ccc(OC(F)(F)F)c(CNC(=O)Nc2c(C)c(OCCF)nn2-c2ccccc2)c1.COCc1ccc(OC(F)(F)F)c(CNC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1
InChIInChI=1S/C26H25F3N6O4.C25H28N6O4.C23H24F4N4O4.C22H21F3N4O5S/c1-16-22(19-13-31-25(38-3)32-14-19)34-35(20-7-5-4-6-8-20)23(16)33-24(36)30-12-18-11-17(15-37-2)9-10-21(18)39-26(27,28)29;1-16-10-11-19(14-33-4)12-20(16)13-26-25(32)27-23-17(2)24(34-15-22-29-28-18(3)35-22)30-31(23)21-8-6-5-7-9-21;1-15-20(31(18-6-4-3-5-7-18)30-21(15)34-11-10-24)29-22(32)28-13-17-12-16(14-33-2)8-9-19(17)35-23(25,26)27;1-33-11-14-7-8-19(34-22(23,24)25)15(9-14)10-26-21(30)27-20-17-12-35(31,32)13-18(17)28-29(20)16-5-3-2-4-6-16/h4-11,13-14H,12,15H2,1-3H3,(H2,30,33,36);5-12H,13-15H2,1-4H3,(H2,26,27,32);3-9,12H,10-11,13-14H2,1-2H3,(H2,28,29,32);2-9H,10-13H2,1H3,(H2,26,27,30)
InChIKeyOHDCKMPEIHMQOA-UHFFFAOYSA-N
MW2026.01 g/mol
LogP17.80
Rot. Bonds35

About 1-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea;1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea;1-[[5-(methoxymethyl)-2-methylphenyl]methyl]-3-[4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-1-phenylpyrazol-5-yl]urea;1-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea

1-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea;1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea;1-[[5-(methoxymethyl)-2-methylphenyl]methyl]-3-[4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-1-phenylpyrazol-5-yl]urea;1-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 159992564) has the molecular formula C96H98F10N20O17S and a molecular weight of 2026.01 g/mol. Its IUPAC name is 1-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea;1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea;1-[[5-(methoxymethyl)-2-methylphenyl]methyl]-3-[4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-1-phenylpyrazol-5-yl]urea;1-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea;1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea;1-[[5-(methoxymethyl)-2-methylphenyl]methyl]-3-[4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-1-phenylpyrazol-5-yl]urea;1-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea
PubChem CID159992564
Molecular FormulaC96H98F10N20O17S
Molecular Weight2026.01 g/mol
Exact Mass2024.70
IUPAC Name1-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea;1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea;1-[[5-(methoxymethyl)-2-methylphenyl]methyl]-3-[4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-1-phenylpyrazol-5-yl]urea;1-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCc1ccc(C)c(CNC(=O)Nc2c(C)c(OCc3nnc(C)o3)nn2-c2ccccc2)c1.COCc1ccc(OC(F)(F)F)c(CNC(=O)Nc2c(C)c(-c3cnc(OC)nc3)nn2-c2ccccc2)c1.COCc1ccc(OC(F)(F)F)c(CNC(=O)Nc2c(C)c(OCCF)nn2-c2ccccc2)c1.COCc1ccc(OC(F)(F)F)c(CNC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1
InChIInChI=1S/C26H25F3N6O4.C25H28N6O4.C23H24F4N4O4.C22H21F3N4O5S/c1-16-22(19-13-31-25(38-3)32-14-19)34-35(20-7-5-4-6-8-20)23(16)33-24(36)30-12-18-11-17(15-37-2)9-10-21(18)39-26(27,28)29;1-16-10-11-19(14-33-4)12-20(16)13-26-25(32)27-23-17(2)24(34-15-22-29-28-18(3)35-22)30-31(23)21-8-6-5-7-9-21;1-15-20(31(18-6-4-3-5-7-18)30-21(15)34-11-10-24)29-22(32)28-13-17-12-16(14-33-2)8-9-19(17)35-23(25,26)27;1-33-11-14-7-8-19(34-22(23,24)25)15(9-14)10-26-21(30)27-20-17-12-35(31,32)13-18(17)28-29(20)16-5-3-2-4-6-16/h4-11,13-14H,12,15H2,1-3H3,(H2,30,33,36);5-12H,13-15H2,1-4H3,(H2,26,27,32);3-9,12H,10-11,13-14H2,1-2H3,(H2,28,29,32);2-9H,10-13H2,1H3,(H2,26,27,30)
InChIKeyOHDCKMPEIHMQOA-UHFFFAOYSA-N
XLogP17.80
TPSA426.94 Ų
H-Bond Donors8
H-Bond Acceptors29
Rotatable Bonds35
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002026.01
LogP ≤ 517.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1029

Analyze 1-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea;1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea;1-[[5-(methoxymethyl)-2-methylphenyl]methyl]-3-[4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-1-phenylpyrazol-5-yl]urea;1-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea;1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea;1-[[5-(methoxymethyl)-2-methylphenyl]methyl]-3-[4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-1-phenylpyrazol-5-yl]urea;1-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea;1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea;1-[[5-(methoxymethyl)-2-methylphenyl]methyl]-3-[4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-1-phenylpyrazol-5-yl]urea;1-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea (CID 159992564) is 1-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea;1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea;1-[[5-(methoxymethyl)-2-methylphenyl]methyl]-3-[4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-1-phenylpyrazol-5-yl]urea;1-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea;1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea;1-[[5-(methoxymethyl)-2-methylphenyl]methyl]-3-[4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-1-phenylpyrazol-5-yl]urea;1-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea;1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea;1-[[5-(methoxymethyl)-2-methylphenyl]methyl]-3-[4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-1-phenylpyrazol-5-yl]urea;1-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea is COCc1ccc(C)c(CNC(=O)Nc2c(C)c(OCc3nnc(C)o3)nn2-c2ccccc2)c1.COCc1ccc(OC(F)(F)F)c(CNC(=O)Nc2c(C)c(-c3cnc(OC)nc3)nn2-c2ccccc2)c1.COCc1ccc(OC(F)(F)F)c(CNC(=O)Nc2c(C)c(OCCF)nn2-c2ccccc2)c1.COCc1ccc(OC(F)(F)F)c(CNC(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)c1.
What is the InChIKey of 1-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea;1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea;1-[[5-(methoxymethyl)-2-methylphenyl]methyl]-3-[4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-1-phenylpyrazol-5-yl]urea;1-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea?
The InChIKey is OHDCKMPEIHMQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O4.C25H28N6O4.C23H24F4N4O4.C22H21F3N4O5S/c1-16-22(19-13-31-25(38-3)32-14-19)34-35(20-7-5-4-6-8-20)23(16)33-24(36)30-12-18-11-17(15-37-2)9-10-21(18)39-26(27,28)29;1-16-10-11-19(14-33-4)12-20(16)13-26-25(32)27-23-17(2)24(34-15-22-29-28-18(3)35-22)30-31(23)21-8-6-5-7-9-21;1-15-20(31(18-6-4-3-5-7-18)30-21(15)34-11-10-24)29-22(32)28-13-17-12-16(14-33-2)8-9-19(17)35-23(25,26)27;1-33-11-14-7-8-19(34-22(23,24)25)15(9-14)10-26-21(30)27-20-17-12-35(31,32)13-18(17)28-29(20)16-5-3-2-4-6-16/h4-11,13-14H,12,15H2,1-3H3,(H2,30,33,36);5-12H,13-15H2,1-4H3,(H2,26,27,32);3-9,12H,10-11,13-14H2,1-2H3,(H2,28,29,32);2-9H,10-13H2,1H3,(H2,26,27,30).
What are the key properties of 1-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea;1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea;1-[[5-(methoxymethyl)-2-methylphenyl]methyl]-3-[4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-1-phenylpyrazol-5-yl]urea;1-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea?
1-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea;1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea;1-[[5-(methoxymethyl)-2-methylphenyl]methyl]-3-[4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-1-phenylpyrazol-5-yl]urea;1-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 2026.01 g/mol, XLogP of 17.80, 35 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea;1-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]-3-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]urea;1-[[5-(methoxymethyl)-2-methylphenyl]methyl]-3-[4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-1-phenylpyrazol-5-yl]urea;1-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methyl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 159992564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).