5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one

C20H25N5O2 — CID 137263766

IUPAC5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
SMILESCc1ccc(-n2[nH]c(C)c(/C=N/C3CCC4NC(=O)NC4C3)c2=O)cc1C
InChIInChI=1S/C20H25N5O2/c1-11-4-6-15(8-12(11)2)25-19(26)16(13(3)24-25)10-21-14-5-7-17-18(9-14)23-20(27)22-17/h4,6,8,10,14,17-18,24H,5,7,9H2,1-3H3,(H2,22,23,27)/b21-10+
InChIKeyJDAVXOMENUXWAX-UFFVCSGVSA-N
MW367.45 g/mol
LogP2.11
Rot. Bonds3

About 5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one

5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one (PubChem CID 137263766) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
PubChem CID137263766
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
SMILESCc1ccc(-n2[nH]c(C)c(/C=N/C3CCC4NC(=O)NC4C3)c2=O)cc1C
InChIInChI=1S/C20H25N5O2/c1-11-4-6-15(8-12(11)2)25-19(26)16(13(3)24-25)10-21-14-5-7-17-18(9-14)23-20(27)22-17/h4,6,8,10,14,17-18,24H,5,7,9H2,1-3H3,(H2,22,23,27)/b21-10+
InChIKeyJDAVXOMENUXWAX-UFFVCSGVSA-N
XLogP2.11
TPSA91.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(cycloheptyliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 804939
N-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide
CID 136854041
4-[(2,3-dichlorophenyl)iminomethyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one
CID 1221011
4-(2,3-dihydro-1H-inden-2-yliminomethyl)-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one
CID 135747434
2-(3,4-dimethylphenyl)-5-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one
CID 3116255
N-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 4115295
5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 4178331
4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one
CID 137074890
N-(4-bromophenyl)-4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 4091942
2-(3,4-dimethylphenyl)-4-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135467538
4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(4-ethoxyphenyl)benzenesulfonamide
CID 135628535
4-(tert-butyliminomethyl)-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 135628388

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The IUPAC name of 5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one (CID 137263766) is 5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one.
What is the SMILES notation for 5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The canonical SMILES for 5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one is Cc1ccc(-n2[nH]c(C)c(/C=N/C3CCC4NC(=O)NC4C3)c2=O)cc1C.
What is the InChIKey of 5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The InChIKey is JDAVXOMENUXWAX-UFFVCSGVSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-11-4-6-15(8-12(11)2)25-19(26)16(13(3)24-25)10-21-14-5-7-17-18(9-14)23-20(27)22-17/h4,6,8,10,14,17-18,24H,5,7,9H2,1-3H3,(H2,22,23,27)/b21-10+.
What are the key properties of 5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one has a molecular weight of 367.45 g/mol, XLogP of 2.11, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one is sourced from PubChem (CID 137263766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).