5-[(Z)-[1-(4-iodophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one

C20H17IN4O2 — CID 5431153

IUPAC5-[(Z)-[1-(4-iodophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCC1=NN(c2ccc(I)cc2)C(=O)/C1=C\c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C20H17IN4O2/c1-12-16(19(26)25(22-12)15-7-5-14(21)6-8-15)10-13-4-9-17-18(11-13)24(3)20(27)23(17)2/h4-11H,1-3H3/b16-10-
InChIKeyGKRQBRHVEUOKNT-YBEGLDIGSA-N
MW472.29 g/mol
LogP3.29
Rot. Bonds2

About 5-[(Z)-[1-(4-iodophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one

5-[(Z)-[1-(4-iodophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 5431153) has the molecular formula C20H17IN4O2 and a molecular weight of 472.29 g/mol. Its IUPAC name is 5-[(Z)-[1-(4-iodophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[(Z)-[1-(4-iodophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID5431153
Molecular FormulaC20H17IN4O2
Molecular Weight472.29 g/mol
Exact Mass472.04
IUPAC Name5-[(Z)-[1-(4-iodophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCC1=NN(c2ccc(I)cc2)C(=O)/C1=C\c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C20H17IN4O2/c1-12-16(19(26)25(22-12)15-7-5-14(21)6-8-15)10-13-4-9-17-18(11-13)24(3)20(27)23(17)2/h4-11H,1-3H3/b16-10-
InChIKeyGKRQBRHVEUOKNT-YBEGLDIGSA-N
XLogP3.29
TPSA59.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.29
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 21214520
5-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one
CID 5179335
ethyl 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 5428638
(4Z)-2-(4-iodophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 1332271
propan-2-yl 4-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 20833517
4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 1007610
2-chloro-5-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5428636
4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 3621886
(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 1317545
(4E)-4-[(3-iodophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6533659
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 5-[(Z)-[1-(4-iodophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[(Z)-[1-(4-iodophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one (CID 5431153) is 5-[(Z)-[1-(4-iodophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[(Z)-[1-(4-iodophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[(Z)-[1-(4-iodophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one is CC1=NN(c2ccc(I)cc2)C(=O)/C1=C\c1ccc2c(c1)n(C)c(=O)n2C.
What is the InChIKey of 5-[(Z)-[1-(4-iodophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is GKRQBRHVEUOKNT-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H17IN4O2/c1-12-16(19(26)25(22-12)15-7-5-14(21)6-8-15)10-13-4-9-17-18(11-13)24(3)20(27)23(17)2/h4-11H,1-3H3/b16-10-.
What are the key properties of 5-[(Z)-[1-(4-iodophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one?
5-[(Z)-[1-(4-iodophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 472.29 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[1-(4-iodophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 5431153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).