5-[[1-(4-chlorophenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one

C20H14ClF3N4O2 — CID 4207962

IUPAC5-[[1-(4-chlorophenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C=C3C(=O)N(c4ccc(Cl)cc4)N=C3C(F)(F)F)ccc21
InChIInChI=1S/C20H14ClF3N4O2/c1-26-15-8-3-11(10-16(15)27(2)19(26)30)9-14-17(20(22,23)24)25-28(18(14)29)13-6-4-12(21)5-7-13/h3-10H,1-2H3
InChIKeyUGFLGJJAJMJENO-UHFFFAOYSA-N
MW434.81 g/mol
LogP3.88
Rot. Bonds2

About 5-[[1-(4-chlorophenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one

5-[[1-(4-chlorophenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 4207962) has the molecular formula C20H14ClF3N4O2 and a molecular weight of 434.81 g/mol. Its IUPAC name is 5-[[1-(4-chlorophenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[[1-(4-chlorophenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID4207962
Molecular FormulaC20H14ClF3N4O2
Molecular Weight434.81 g/mol
Exact Mass434.08
IUPAC Name5-[[1-(4-chlorophenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C=C3C(=O)N(c4ccc(Cl)cc4)N=C3C(F)(F)F)ccc21
InChIInChI=1S/C20H14ClF3N4O2/c1-26-15-8-3-11(10-16(15)27(2)19(26)30)9-14-17(20(22,23)24)25-28(18(14)29)13-6-4-12(21)5-7-13/h3-10H,1-2H3
InChIKeyUGFLGJJAJMJENO-UHFFFAOYSA-N
XLogP3.88
TPSA59.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.81
LogP ≤ 53.88
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one
CID 5179335
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one
CID 4683333
5-[(Z)-[1-(4-iodophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one
CID 5431153
2-(4-chlorophenyl)-4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-5-(trifluoromethyl)pyrazol-3-one
CID 2920404
(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one
CID 135579326
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
ethyl 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 5428638
propan-2-yl 4-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 20833517
4-[(4-hydroxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 4160257
5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 3458381
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1068746

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-chlorophenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[[1-(4-chlorophenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one (CID 4207962) is 5-[[1-(4-chlorophenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[[1-(4-chlorophenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[[1-(4-chlorophenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(C=C3C(=O)N(c4ccc(Cl)cc4)N=C3C(F)(F)F)ccc21.
What is the InChIKey of 5-[[1-(4-chlorophenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is UGFLGJJAJMJENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4O2/c1-26-15-8-3-11(10-16(15)27(2)19(26)30)9-14-17(20(22,23)24)25-28(18(14)29)13-6-4-12(21)5-7-13/h3-10H,1-2H3.
What are the key properties of 5-[[1-(4-chlorophenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one?
5-[[1-(4-chlorophenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 434.81 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-chlorophenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 4207962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).