1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea

C21H16F4N6O3 — CID 11260071

IUPAC1-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(-c3ccc4c(c3)OC(F)(F)C(F)(F)O4)cc2[nH]1
InChIInChI=1S/C21H16F4N6O3/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/h3-10H,2H2,1H3,(H3,26,28,29,30,32)
InChIKeyXRYHLWMHDBRFRB-UHFFFAOYSA-N
MW476.39 g/mol
LogP4.51
Rot. Bonds4

About 1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-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 11260071) has the molecular formula C21H16F4N6O3 and a molecular weight of 476.39 g/mol. Its IUPAC name is 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-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea
PubChem CID11260071
Molecular FormulaC21H16F4N6O3
Molecular Weight476.39 g/mol
Exact Mass476.12
IUPAC Name1-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(-c3ccc4c(c3)OC(F)(F)C(F)(F)O4)cc2[nH]1
InChIInChI=1S/C21H16F4N6O3/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/h3-10H,2H2,1H3,(H3,26,28,29,30,32)
InChIKeyXRYHLWMHDBRFRB-UHFFFAOYSA-N
XLogP4.51
TPSA106.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.39
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea (CID 11260071) is 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-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-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(-c3ccc4c(c3)OC(F)(F)C(F)(F)O4)cc2[nH]1.
What is the InChIKey of 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 XRYHLWMHDBRFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N6O3/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/h3-10H,2H2,1H3,(H3,26,28,29,30,32).
What are the key properties of 1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-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 476.39 g/mol, XLogP of 4.51, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 11260071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).