1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea

C62H56F4N18O9 — CID 158202311

IUPAC1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc(OC)c(O)c3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc4c(c3)OC(F)(F)C(F)(F)O4)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc4c(c3)OCCO4)cc2[nH]1
InChIInChI=1S/C21H16F4N6O3.C21H20N6O3.C20H20N6O3/c1-2-26-19(32)30-18-28-13-8-12(9-14(17(13)29-18)31-7-3-6-27-31)11-4-5-15-16(10-11)34-21(24,25)20(22,23)33-15;1-2-22-21(28)26-20-24-15-10-14(11-16(19(15)25-20)27-7-3-6-23-27)13-4-5-17-18(12-13)30-9-8-29-17;1-3-21-20(28)25-19-23-14-9-13(12-5-6-17(29-2)16(27)11-12)10-15(18(14)24-19)26-8-4-7-22-26/h3-10H,2H2,1H3,(H3,26,28,29,30,32);3-7,10-12H,2,8-9H2,1H3,(H3,22,24,25,26,28);4-11,27H,3H2,1-2H3,(H3,21,23,24,25,28)
InChIKeyGBBXEXWTGHUJKK-UHFFFAOYSA-N
MW1273.24 g/mol
LogP11.11
Rot. Bonds13

About 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea

1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea (PubChem CID 158202311) has the molecular formula C62H56F4N18O9 and a molecular weight of 1273.24 g/mol. Its IUPAC name is 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea
PubChem CID158202311
Molecular FormulaC62H56F4N18O9
Molecular Weight1273.24 g/mol
Exact Mass1272.44
IUPAC Name1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc(OC)c(O)c3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc4c(c3)OC(F)(F)C(F)(F)O4)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc4c(c3)OCCO4)cc2[nH]1
InChIInChI=1S/C21H16F4N6O3.C21H20N6O3.C20H20N6O3/c1-2-26-19(32)30-18-28-13-8-12(9-14(17(13)29-18)31-7-3-6-27-31)11-4-5-15-16(10-11)34-21(24,25)20(22,23)33-15;1-2-22-21(28)26-20-24-15-10-14(11-16(19(15)25-20)27-7-3-6-23-27)13-4-5-17-18(12-13)30-9-8-29-17;1-3-21-20(28)25-19-23-14-9-13(12-5-6-17(29-2)16(27)11-12)10-15(18(14)24-19)26-8-4-7-22-26/h3-10H,2H2,1H3,(H3,26,28,29,30,32);3-7,10-12H,2,8-9H2,1H3,(H3,22,24,25,26,28);4-11,27H,3H2,1-2H3,(H3,21,23,24,25,28)
InChIKeyGBBXEXWTGHUJKK-UHFFFAOYSA-N
XLogP11.11
TPSA329.27 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001273.24
LogP ≤ 511.11
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea with MolForge

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Related Compounds

1-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea
CID 11258846
1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea
CID 11260071
1-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(4-methoxy-3-phenylmethoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
CID 157208681
1-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-(4-methoxy-3-phenylmethoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(6-methoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
CID 157723942
1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(4-methoxy-3-phenylmethoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea
CID 157725300
1-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea;1-ethyl-3-[6-(6-methoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
CID 161131110
1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(6-ethoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea
CID 162130756
1-ethyl-3-[5-fluoro-4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea
CID 71488172
1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea
CID 71488173
1-ethyl-3-[6-(4-methoxy-3-phenylmethoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
CID 11420277
1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea
CID 11452453
1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
CID 11773745

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea (CID 158202311) is 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc(OC)c(O)c3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc4c(c3)OC(F)(F)C(F)(F)O4)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc4c(c3)OCCO4)cc2[nH]1.
What is the InChIKey of 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea?
The InChIKey is GBBXEXWTGHUJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N6O3.C21H20N6O3.C20H20N6O3/c1-2-26-19(32)30-18-28-13-8-12(9-14(17(13)29-18)31-7-3-6-27-31)11-4-5-15-16(10-11)34-21(24,25)20(22,23)33-15;1-2-22-21(28)26-20-24-15-10-14(11-16(19(15)25-20)27-7-3-6-23-27)13-4-5-17-18(12-13)30-9-8-29-17;1-3-21-20(28)25-19-23-14-9-13(12-5-6-17(29-2)16(27)11-12)10-15(18(14)24-19)26-8-4-7-22-26/h3-10H,2H2,1H3,(H3,26,28,29,30,32);3-7,10-12H,2,8-9H2,1H3,(H3,22,24,25,26,28);4-11,27H,3H2,1-2H3,(H3,21,23,24,25,28).
What are the key properties of 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea?
1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea has a molecular weight of 1273.24 g/mol, XLogP of 11.11, 13 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 158202311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).