methyl 3-[[4-(4-chloro-3-cyanophenyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate

C20H12ClF4N3O2 — CID 176915082

IUPACmethyl 3-[[4-(4-chloro-3-cyanophenyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate
SMILESCOC(=O)c1cccc(Cn2cc(-c3ccc(Cl)c(C#N)c3)c(C(F)(F)F)n2)c1F
InChIInChI=1S/C20H12ClF4N3O2/c1-30-19(29)14-4-2-3-12(17(14)22)9-28-10-15(18(27-28)20(23,24)25)11-5-6-16(21)13(7-11)8-26/h2-7,10H,9H2,1H3
InChIKeyUZCPWOKXYDEORR-UHFFFAOYSA-N
MW437.78 g/mol
LogP5.07
Rot. Bonds4

About methyl 3-[[4-(4-chloro-3-cyanophenyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate

methyl 3-[[4-(4-chloro-3-cyanophenyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate (PubChem CID 176915082) has the molecular formula C20H12ClF4N3O2 and a molecular weight of 437.78 g/mol. Its IUPAC name is methyl 3-[[4-(4-chloro-3-cyanophenyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(4-chloro-3-cyanophenyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate
PubChem CID176915082
Molecular FormulaC20H12ClF4N3O2
Molecular Weight437.78 g/mol
Exact Mass437.06
IUPAC Namemethyl 3-[[4-(4-chloro-3-cyanophenyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate
SMILESCOC(=O)c1cccc(Cn2cc(-c3ccc(Cl)c(C#N)c3)c(C(F)(F)F)n2)c1F
InChIInChI=1S/C20H12ClF4N3O2/c1-30-19(29)14-4-2-3-12(17(14)22)9-28-10-15(18(27-28)20(23,24)25)11-5-6-16(21)13(7-11)8-26/h2-7,10H,9H2,1H3
InChIKeyUZCPWOKXYDEORR-UHFFFAOYSA-N
XLogP5.07
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.78
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[4-(4-chloro-3-cyanophenyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate with MolForge

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Related Compounds

2-fluoro-3-[[4-pyridin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid
CID 176915074
methyl 2-[(4-chloro-3-cyanoanilino)methyl]benzoate
CID 43781729
methyl 1-[(3-cyano-2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 103912299
methyl 3-cyano-2-fluorobenzoate
CID 91882344
1-[(3-cyano-2-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 107118637
methyl 3-[(5,6-dichloroindol-1-yl)methyl]-2-fluorobenzoate
CID 171842264
methyl 3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate
CID 27109061
3-(4-chloro-3-cyanophenyl)-2-methylbenzoic acid
CID 53227174
methyl 4-chloro-5-cyano-2-(hydroxymethyl)benzoate
CID 131393938
methyl 2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate
CID 82970137
methyl 2-[(5-chloro-2-cyanoanilino)methyl]benzoate
CID 43780521
methyl 4-chloro-2-cyano-5-(trifluoromethyl)benzoate
CID 134646163

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(4-chloro-3-cyanophenyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate?
The IUPAC name of methyl 3-[[4-(4-chloro-3-cyanophenyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate (CID 176915082) is methyl 3-[[4-(4-chloro-3-cyanophenyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 3-[[4-(4-chloro-3-cyanophenyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 3-[[4-(4-chloro-3-cyanophenyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate is COC(=O)c1cccc(Cn2cc(-c3ccc(Cl)c(C#N)c3)c(C(F)(F)F)n2)c1F.
What is the InChIKey of methyl 3-[[4-(4-chloro-3-cyanophenyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate?
The InChIKey is UZCPWOKXYDEORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF4N3O2/c1-30-19(29)14-4-2-3-12(17(14)22)9-28-10-15(18(27-28)20(23,24)25)11-5-6-16(21)13(7-11)8-26/h2-7,10H,9H2,1H3.
What are the key properties of methyl 3-[[4-(4-chloro-3-cyanophenyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate?
methyl 3-[[4-(4-chloro-3-cyanophenyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate has a molecular weight of 437.78 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(4-chloro-3-cyanophenyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate is sourced from PubChem (CID 176915082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).