(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide

C23H22FN5O — CID 55408479

IUPAC(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)NCc1nc2ccccc2n1C
InChIInChI=1S/C23H22FN5O/c1-15-19(16(2)29(27-15)18-10-8-17(24)9-11-18)12-13-23(30)25-14-22-26-20-6-4-5-7-21(20)28(22)3/h4-13H,14H2,1-3H3,(H,25,30)/b13-12+
InChIKeyZBEUUXOQXXTJBJ-OUKQBFOZSA-N
MW403.46 g/mol
LogP3.84
Rot. Bonds5

About (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide

(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide (PubChem CID 55408479) has the molecular formula C23H22FN5O and a molecular weight of 403.46 g/mol. Its IUPAC name is (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
PubChem CID55408479
Molecular FormulaC23H22FN5O
Molecular Weight403.46 g/mol
Exact Mass403.18
IUPAC Name(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)NCc1nc2ccccc2n1C
InChIInChI=1S/C23H22FN5O/c1-15-19(16(2)29(27-15)18-10-8-17(24)9-11-18)12-13-23(30)25-14-22-26-20-6-4-5-7-21(20)28(22)3/h4-13H,14H2,1-3H3,(H,25,30)/b13-12+
InChIKeyZBEUUXOQXXTJBJ-OUKQBFOZSA-N
XLogP3.84
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide
CID 55440681
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 55440966
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide
CID 55756919
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 47102587
3-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoylamino]propanoic acid
CID 127265525
(E)-N-(5-fluoro-2-methylphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 7961498
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 38284059
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9489262
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 26914489
(2S)-N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(2-methylbenzimidazol-1-yl)propanamide
CID 51598009
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 55408629
2-(4-fluorophenoxy)-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide
CID 110712039

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide (CID 55408479) is (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide is Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)NCc1nc2ccccc2n1C.
What is the InChIKey of (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide?
The InChIKey is ZBEUUXOQXXTJBJ-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H22FN5O/c1-15-19(16(2)29(27-15)18-10-8-17(24)9-11-18)12-13-23(30)25-14-22-26-20-6-4-5-7-21(20)28(22)3/h4-13H,14H2,1-3H3,(H,25,30)/b13-12+.
What are the key properties of (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide?
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide has a molecular weight of 403.46 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 55408479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).