5-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one

C20H19N5O2 — CID 1107257

IUPAC5-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one
SMILESCc1ccc(-n2[nH]c(C)c(/C=N/c3ccc4[nH]c(=O)[nH]c4c3)c2=O)c(C)c1
InChIInChI=1S/C20H19N5O2/c1-11-4-7-18(12(2)8-11)25-19(26)15(13(3)24-25)10-21-14-5-6-16-17(9-14)23-20(27)22-16/h4-10,24H,1-3H3,(H2,22,23,27)/b21-10+
InChIKeyYPASRARYBPZHAY-UFFVCSGVSA-N
MW361.41 g/mol
LogP3.01
Rot. Bonds3

About 5-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one

5-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 1107257) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 5-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one
PubChem CID1107257
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name5-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one
SMILESCc1ccc(-n2[nH]c(C)c(/C=N/c3ccc4[nH]c(=O)[nH]c4c3)c2=O)c(C)c1
InChIInChI=1S/C20H19N5O2/c1-11-4-7-18(12(2)8-11)25-19(26)15(13(3)24-25)10-21-14-5-6-16-17(9-14)23-20(27)22-16/h4-10,24H,1-3H3,(H2,22,23,27)/b21-10+
InChIKeyYPASRARYBPZHAY-UFFVCSGVSA-N
XLogP3.01
TPSA98.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one (CID 1107257) is 5-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one is Cc1ccc(-n2[nH]c(C)c(/C=N/c3ccc4[nH]c(=O)[nH]c4c3)c2=O)c(C)c1.
What is the InChIKey of 5-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is YPASRARYBPZHAY-UFFVCSGVSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-11-4-7-18(12(2)8-11)25-19(26)15(13(3)24-25)10-21-14-5-6-16-17(9-14)23-20(27)22-16/h4-10,24H,1-3H3,(H2,22,23,27)/b21-10+.
What are the key properties of 5-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one?
5-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 361.41 g/mol, XLogP of 3.01, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 1107257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).