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

C67H62F2N18O9 — CID 157208681

About 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

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 (PubChem CID 157208681) has the molecular formula C67H62F2N18O9 and a molecular weight of 1301.35 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157208681
• Molecular Formula: C67H62F2N18O9
• Molecular Weight: 1301.35 g/mol
• Exact Mass: 1300.49
• IUPAC Name: 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
• SMILES: CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc(OC)c(O)c3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc(OC)c(OCc4ccccc4)c3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc4c(c3)OC(F)(F)O4)cc2[nH]1
• InChI: InChI=1S/C27H26N6O3.C20H16F2N6O3.C20H20N6O3/c1-3-28-27(34)32-26-30-21-14-20(15-22(25(21)31-26)33-13-7-12-29-33)19-10-11-23(35-2)24(16-19)36-17-18-8-5-4-6-9-18;1-2-23-19(29)27-18-25-13-8-12(9-14(17(13)26-18)28-7-3-6-24-28)11-4-5-15-16(10-11)31-20(21,22)30-15;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/h4-16H,3,17H2,1-2H3,(H3,28,30,31,32,34);3-10H,2H2,1H3,(H3,23,25,26,27,29);4-11,27H,3H2,1-2H3,(H3,21,23,24,25,28)
• InChIKey: ARQJKPIZYLKRBO-UHFFFAOYSA-N
• XLogP: 12.29
• TPSA: 329.27 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1301.35
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc(OC)c(O)c3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc(OC)c(OCc4ccccc4)c3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc4c(c3)OC(F)(F)O4)cc2[nH]1.

What is the InChIKey of 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?

The InChIKey is ARQJKPIZYLKRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3.C20H16F2N6O3.C20H20N6O3/c1-3-28-27(34)32-26-30-21-14-20(15-22(25(21)31-26)33-13-7-12-29-33)19-10-11-23(35-2)24(16-19)36-17-18-8-5-4-6-9-18;1-2-23-19(29)27-18-25-13-8-12(9-14(17(13)26-18)28-7-3-6-24-28)11-4-5-15-16(10-11)31-20(21,22)30-15;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/h4-16H,3,17H2,1-2H3,(H3,28,30,31,32,34);3-10H,2H2,1H3,(H3,23,25,26,27,29);4-11,27H,3H2,1-2H3,(H3,21,23,24,25,28).

What are the key properties of 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?

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 has a molecular weight of 1301.35 g/mol, XLogP of 12.29, 17 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157208681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).