1-ethyl-3-[6-(5-oxo-2,3-dihydro-1H-indolizin-7-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea

C21H21N7O2 — CID 11165581

IUPAC1-ethyl-3-[6-(5-oxo-2,3-dihydro-1H-indolizin-7-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3cc4n(c(=O)c3)CCC4)cc2[nH]1
InChIInChI=1S/C21H21N7O2/c1-2-22-21(30)26-20-24-16-10-14(11-17(19(16)25-20)28-8-4-6-23-28)13-9-15-5-3-7-27(15)18(29)12-13/h4,6,8-12H,2-3,5,7H2,1H3,(H3,22,24,25,26,30)
InChIKeyXYINHIQTFLZPLM-UHFFFAOYSA-N
MW403.45 g/mol
LogP2.66
Rot. Bonds4

About 1-ethyl-3-[6-(5-oxo-2,3-dihydro-1H-indolizin-7-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea

1-ethyl-3-[6-(5-oxo-2,3-dihydro-1H-indolizin-7-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea (PubChem CID 11165581) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 1-ethyl-3-[6-(5-oxo-2,3-dihydro-1H-indolizin-7-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-(5-oxo-2,3-dihydro-1H-indolizin-7-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
PubChem CID11165581
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name1-ethyl-3-[6-(5-oxo-2,3-dihydro-1H-indolizin-7-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3cc4n(c(=O)c3)CCC4)cc2[nH]1
InChIInChI=1S/C21H21N7O2/c1-2-22-21(30)26-20-24-16-10-14(11-17(19(16)25-20)28-8-4-6-23-28)13-9-15-5-3-7-27(15)18(29)12-13/h4,6,8-12H,2-3,5,7H2,1H3,(H3,22,24,25,26,30)
InChIKeyXYINHIQTFLZPLM-UHFFFAOYSA-N
XLogP2.66
TPSA109.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-(5-oxo-2,3-dihydro-1H-indolizin-7-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-(5-oxo-2,3-dihydro-1H-indolizin-7-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea (CID 11165581) is 1-ethyl-3-[6-(5-oxo-2,3-dihydro-1H-indolizin-7-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-(5-oxo-2,3-dihydro-1H-indolizin-7-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-(5-oxo-2,3-dihydro-1H-indolizin-7-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3cc4n(c(=O)c3)CCC4)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[6-(5-oxo-2,3-dihydro-1H-indolizin-7-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
The InChIKey is XYINHIQTFLZPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-2-22-21(30)26-20-24-16-10-14(11-17(19(16)25-20)28-8-4-6-23-28)13-9-15-5-3-7-27(15)18(29)12-13/h4,6,8-12H,2-3,5,7H2,1H3,(H3,22,24,25,26,30).
What are the key properties of 1-ethyl-3-[6-(5-oxo-2,3-dihydro-1H-indolizin-7-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[6-(5-oxo-2,3-dihydro-1H-indolizin-7-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea has a molecular weight of 403.45 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-(5-oxo-2,3-dihydro-1H-indolizin-7-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 11165581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).