1-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea

C20H16F2N6O3 — CID 11258846

IUPAC1-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc4c(c3)OC(F)(F)O4)cc2[nH]1
InChIInChI=1S/C20H16F2N6O3/c1-2-23-19(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/h3-10H,2H2,1H3,(H3,23,25,26,27,29)
InChIKeyNDHZPCPELMNWSQ-UHFFFAOYSA-N
MW426.38 g/mol
LogP3.88
Rot. Bonds4

About 1-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea

1-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea (PubChem CID 11258846) has the molecular formula C20H16F2N6O3 and a molecular weight of 426.38 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.

Molecular Properties

Compound Name1-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea
PubChem CID11258846
Molecular FormulaC20H16F2N6O3
Molecular Weight426.38 g/mol
Exact Mass426.13
IUPAC Name1-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc4c(c3)OC(F)(F)O4)cc2[nH]1
InChIInChI=1S/C20H16F2N6O3/c1-2-23-19(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/h3-10H,2H2,1H3,(H3,23,25,26,27,29)
InChIKeyNDHZPCPELMNWSQ-UHFFFAOYSA-N
XLogP3.88
TPSA106.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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?
The IUPAC name of 1-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea (CID 11258846) is 1-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea.
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?
The canonical SMILES for 1-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea is 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?
The InChIKey is NDHZPCPELMNWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N6O3/c1-2-23-19(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/h3-10H,2H2,1H3,(H3,23,25,26,27,29).
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-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea has a molecular weight of 426.38 g/mol, XLogP of 3.88, 4 rotatable bonds, 3 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 11258846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).