methyl 3-chloro-2-ethenyl-5-[(4-pyrazol-1-ylphenyl)methyl]-4-(trifluoromethyl)benzoate

C21H16ClF3N2O2 — CID 118468234

IUPACmethyl 3-chloro-2-ethenyl-5-[(4-pyrazol-1-ylphenyl)methyl]-4-(trifluoromethyl)benzoate
SMILESC=Cc1c(C(=O)OC)cc(Cc2ccc(-n3cccn3)cc2)c(C(F)(F)F)c1Cl
InChIInChI=1S/C21H16ClF3N2O2/c1-3-16-17(20(28)29-2)12-14(18(19(16)22)21(23,24)25)11-13-5-7-15(8-6-13)27-10-4-9-26-27/h3-10,12H,1,11H2,2H3
InChIKeyHNLVLPJFLXTXLA-UHFFFAOYSA-N
MW420.82 g/mol
LogP5.56
Rot. Bonds5

About methyl 3-chloro-2-ethenyl-5-[(4-pyrazol-1-ylphenyl)methyl]-4-(trifluoromethyl)benzoate

methyl 3-chloro-2-ethenyl-5-[(4-pyrazol-1-ylphenyl)methyl]-4-(trifluoromethyl)benzoate (PubChem CID 118468234) has the molecular formula C21H16ClF3N2O2 and a molecular weight of 420.82 g/mol. Its IUPAC name is methyl 3-chloro-2-ethenyl-5-[(4-pyrazol-1-ylphenyl)methyl]-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-2-ethenyl-5-[(4-pyrazol-1-ylphenyl)methyl]-4-(trifluoromethyl)benzoate
PubChem CID118468234
Molecular FormulaC21H16ClF3N2O2
Molecular Weight420.82 g/mol
Exact Mass420.09
IUPAC Namemethyl 3-chloro-2-ethenyl-5-[(4-pyrazol-1-ylphenyl)methyl]-4-(trifluoromethyl)benzoate
SMILESC=Cc1c(C(=O)OC)cc(Cc2ccc(-n3cccn3)cc2)c(C(F)(F)F)c1Cl
InChIInChI=1S/C21H16ClF3N2O2/c1-3-16-17(20(28)29-2)12-14(18(19(16)22)21(23,24)25)11-13-5-7-15(8-6-13)27-10-4-9-26-27/h3-10,12H,1,11H2,2H3
InChIKeyHNLVLPJFLXTXLA-UHFFFAOYSA-N
XLogP5.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.82
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-ethenyl-5-[(4-pyrazol-1-ylphenyl)methyl]-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-chloro-2-ethenyl-5-[(4-pyrazol-1-ylphenyl)methyl]-4-(trifluoromethyl)benzoate (CID 118468234) is methyl 3-chloro-2-ethenyl-5-[(4-pyrazol-1-ylphenyl)methyl]-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-chloro-2-ethenyl-5-[(4-pyrazol-1-ylphenyl)methyl]-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-chloro-2-ethenyl-5-[(4-pyrazol-1-ylphenyl)methyl]-4-(trifluoromethyl)benzoate is C=Cc1c(C(=O)OC)cc(Cc2ccc(-n3cccn3)cc2)c(C(F)(F)F)c1Cl.
What is the InChIKey of methyl 3-chloro-2-ethenyl-5-[(4-pyrazol-1-ylphenyl)methyl]-4-(trifluoromethyl)benzoate?
The InChIKey is HNLVLPJFLXTXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O2/c1-3-16-17(20(28)29-2)12-14(18(19(16)22)21(23,24)25)11-13-5-7-15(8-6-13)27-10-4-9-26-27/h3-10,12H,1,11H2,2H3.
What are the key properties of methyl 3-chloro-2-ethenyl-5-[(4-pyrazol-1-ylphenyl)methyl]-4-(trifluoromethyl)benzoate?
methyl 3-chloro-2-ethenyl-5-[(4-pyrazol-1-ylphenyl)methyl]-4-(trifluoromethyl)benzoate has a molecular weight of 420.82 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-ethenyl-5-[(4-pyrazol-1-ylphenyl)methyl]-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 118468234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).