[2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] 4-(trifluoromethoxy)benzoate

C20H15Cl2F3N2O3 — CID 21314242

IUPAC[2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] 4-(trifluoromethoxy)benzoate
SMILESCc1cc(OC(=O)c2ccc(OC(F)(F)F)cc2)n(C(C)c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C20H15Cl2F3N2O3/c1-11-9-18(27(26-11)12(2)14-5-8-16(21)17(22)10-14)29-19(28)13-3-6-15(7-4-13)30-20(23,24)25/h3-10,12H,1-2H3
InChIKeyBLRGQBLNZHAJTF-UHFFFAOYSA-N
MW459.25 g/mol
LogP6.23
Rot. Bonds5

About [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] 4-(trifluoromethoxy)benzoate

[2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] 4-(trifluoromethoxy)benzoate (PubChem CID 21314242) has the molecular formula C20H15Cl2F3N2O3 and a molecular weight of 459.25 g/mol. Its IUPAC name is [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] 4-(trifluoromethoxy)benzoate
PubChem CID21314242
Molecular FormulaC20H15Cl2F3N2O3
Molecular Weight459.25 g/mol
Exact Mass458.04
IUPAC Name[2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] 4-(trifluoromethoxy)benzoate
SMILESCc1cc(OC(=O)c2ccc(OC(F)(F)F)cc2)n(C(C)c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C20H15Cl2F3N2O3/c1-11-9-18(27(26-11)12(2)14-5-8-16(21)17(22)10-14)29-19(28)13-3-6-15(7-4-13)30-20(23,24)25/h3-10,12H,1-2H3
InChIKeyBLRGQBLNZHAJTF-UHFFFAOYSA-N
XLogP6.23
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.25
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] pyrazine-2-carboxylate
CID 21314311
[1-[(3,4-dichlorophenyl)methyl]-3-phenylpyrazol-5-yl] 4-(trifluoromethoxy)benzoate
CID 22769254
methyl 7-chloro-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzotriazole-4-carboxylate
CID 170561620
(3,4-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 116628508
N-(3,4-dichlorophenyl)-4-(trifluoromethoxy)benzamide
CID 18267923
methyl (2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetate
CID 171593332
1-[2-chloro-5-(trifluoromethoxy)phenyl]-2-methylpropan-1-one
CID 146009854
N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 122244411
tert-butyl 4-[(2S)-1-oxo-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoate
CID 125468725
[1-(3,4-dichlorophenyl)-3-propan-2-ylpyrazol-5-yl] benzoate
CID 1061693
N-[(3,4-dichlorophenyl)-[4-(trifluoromethoxy)phenoxy]methyl]piperazine-1-carboxamide
CID 140523911
1,2-dichloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[N-sulfinato-4-(trifluoromethoxy)anilino]ethyl]benzene
CID 170430449

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] 4-(trifluoromethoxy)benzoate?
The IUPAC name of [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] 4-(trifluoromethoxy)benzoate (CID 21314242) is [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] 4-(trifluoromethoxy)benzoate?
The canonical SMILES for [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] 4-(trifluoromethoxy)benzoate is Cc1cc(OC(=O)c2ccc(OC(F)(F)F)cc2)n(C(C)c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] 4-(trifluoromethoxy)benzoate?
The InChIKey is BLRGQBLNZHAJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F3N2O3/c1-11-9-18(27(26-11)12(2)14-5-8-16(21)17(22)10-14)29-19(28)13-3-6-15(7-4-13)30-20(23,24)25/h3-10,12H,1-2H3.
What are the key properties of [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] 4-(trifluoromethoxy)benzoate?
[2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] 4-(trifluoromethoxy)benzoate has a molecular weight of 459.25 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 21314242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).