1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate

C18H17ClF2N4O2 — CID 134011642

IUPAC1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)OC(C)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C18H17ClF2N4O2/c1-10-12(16(19)24(3)23-10)8-9-15(26)27-11(2)17-22-13-6-4-5-7-14(13)25(17)18(20)21/h4-9,11,18H,1-3H3/b9-8+
InChIKeyBRCIYNUQXUGWRZ-CMDGGOBGSA-N
MW394.81 g/mol
LogP4.44
Rot. Bonds5

About 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate

1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate (PubChem CID 134011642) has the molecular formula C18H17ClF2N4O2 and a molecular weight of 394.81 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
PubChem CID134011642
Molecular FormulaC18H17ClF2N4O2
Molecular Weight394.81 g/mol
Exact Mass394.10
IUPAC Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)OC(C)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C18H17ClF2N4O2/c1-10-12(16(19)24(3)23-10)8-9-15(26)27-11(2)17-22-13-6-4-5-7-14(13)25(17)18(20)21/h4-9,11,18H,1-3H3/b9-8+
InChIKeyBRCIYNUQXUGWRZ-CMDGGOBGSA-N
XLogP4.44
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate 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

1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl benzoate
CID 18155834
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-methylcyclopropane-1-carboxylate
CID 134011207
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-methylpyridine-2-carboxylate
CID 134001745
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3,5-difluorobenzoate
CID 18155838
[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3-fluorobenzoate
CID 52548700
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-methylindole-3-carboxylate
CID 51110128
[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1-methylindole-3-carboxylate
CID 52532641
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-chloroisoquinoline-3-carboxylate
CID 55621925
[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 46693998
[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 3,4,5-trimethoxybenzoate
CID 40656243
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 3-methyl-1-benzofuran-2-carboxylate
CID 18274789
propan-2-yl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 35538457

Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate (CID 134011642) is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate is Cc1nn(C)c(Cl)c1/C=C/C(=O)OC(C)c1nc2ccccc2n1C(F)F.
What is the InChIKey of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
The InChIKey is BRCIYNUQXUGWRZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H17ClF2N4O2/c1-10-12(16(19)24(3)23-10)8-9-15(26)27-11(2)17-22-13-6-4-5-7-14(13)25(17)18(20)21/h4-9,11,18H,1-3H3/b9-8+.
What are the key properties of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate has a molecular weight of 394.81 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 134011642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).