propan-2-yl 4-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate

C24H24N4O4 — CID 20833517

IUPACpropan-2-yl 4-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
SMILESCC1=NN(c2ccc(C(=O)OC(C)C)cc2)C(=O)/C1=C/c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C24H24N4O4/c1-14(2)32-23(30)17-7-9-18(10-8-17)28-22(29)19(15(3)25-28)12-16-6-11-20-21(13-16)27(5)24(31)26(20)4/h6-14H,1-5H3/b19-12+
InChIKeyDLBPCGWZWUCPHV-XDHOZWIPSA-N
MW432.48 g/mol
LogP3.25
Rot. Bonds4

About propan-2-yl 4-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate

propan-2-yl 4-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate (PubChem CID 20833517) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is propan-2-yl 4-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
PubChem CID20833517
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Namepropan-2-yl 4-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
SMILESCC1=NN(c2ccc(C(=O)OC(C)C)cc2)C(=O)/C1=C/c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C24H24N4O4/c1-14(2)32-23(30)17-7-9-18(10-8-17)28-22(29)19(15(3)25-28)12-16-6-11-20-21(13-16)27(5)24(31)26(20)4/h6-14H,1-5H3/b19-12+
InChIKeyDLBPCGWZWUCPHV-XDHOZWIPSA-N
XLogP3.25
TPSA85.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze propan-2-yl 4-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 5428638
5-[(Z)-[1-(4-iodophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one
CID 5431153
propan-2-yl 4-[(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 1016253
4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 21214520
2-chloro-5-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5428636
5-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one
CID 5179335
propan-2-yl 4-[5-[(Z)-[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate
CID 5433281
propan-2-yl 4-[5-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate
CID 16761326
methyl 3-[5-[(Z)-[3-methyl-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate
CID 5433387
propan-2-yl 4-[5-[(E)-[3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrazol-4-ylidene]methyl]furan-2-yl]benzoate
CID 6531184
5-[[1-(4-chlorophenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one
CID 4207962
(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 913688

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The IUPAC name of propan-2-yl 4-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate (CID 20833517) is propan-2-yl 4-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate.
What is the SMILES notation for propan-2-yl 4-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The canonical SMILES for propan-2-yl 4-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate is CC1=NN(c2ccc(C(=O)OC(C)C)cc2)C(=O)/C1=C/c1ccc2c(c1)n(C)c(=O)n2C.
What is the InChIKey of propan-2-yl 4-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The InChIKey is DLBPCGWZWUCPHV-XDHOZWIPSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-14(2)32-23(30)17-7-9-18(10-8-17)28-22(29)19(15(3)25-28)12-16-6-11-20-21(13-16)27(5)24(31)26(20)4/h6-14H,1-5H3/b19-12+.
What are the key properties of propan-2-yl 4-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
propan-2-yl 4-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate has a molecular weight of 432.48 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate is sourced from PubChem (CID 20833517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).