1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea

C20H20N6O3 — CID 11773745

IUPAC1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc(OC)c(O)c3)cc2[nH]1
InChIInChI=1S/C20H20N6O3/c1-3-21-20(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/h4-11,27H,3H2,1-2H3,(H3,21,23,24,25,28)
InChIKeyJPQHPZDBPAUYHF-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.27
Rot. Bonds5

About 1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea

1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea (PubChem CID 11773745) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is 1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
PubChem CID11773745
Molecular FormulaC20H20N6O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Name1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc(OC)c(O)c3)cc2[nH]1
InChIInChI=1S/C20H20N6O3/c1-3-21-20(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/h4-11,27H,3H2,1-2H3,(H3,21,23,24,25,28)
InChIKeyJPQHPZDBPAUYHF-UHFFFAOYSA-N
XLogP3.27
TPSA117.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea (CID 11773745) is 1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc(OC)c(O)c3)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
The InChIKey is JPQHPZDBPAUYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3/c1-3-21-20(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/h4-11,27H,3H2,1-2H3,(H3,21,23,24,25,28).
What are the key properties of 1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea has a molecular weight of 392.42 g/mol, XLogP of 3.27, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-(3-hydroxy-4-methoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 11773745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).