[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate

C18H12ClF3N2O2 — CID 42727573

IUPAC[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate
SMILESCc1ccc(-n2nc(C(F)(F)F)cc2OC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C18H12ClF3N2O2/c1-11-6-8-12(9-7-11)24-16(10-15(23-24)18(20,21)22)26-17(25)13-4-2-3-5-14(13)19/h2-10H,1H3
InChIKeyUCDNRKHUPGGYGO-UHFFFAOYSA-N
MW380.75 g/mol
LogP5.07
Rot. Bonds3

About [1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate

[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate (PubChem CID 42727573) has the molecular formula C18H12ClF3N2O2 and a molecular weight of 380.75 g/mol. Its IUPAC name is [1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate.

Molecular Properties

Compound Name[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate
PubChem CID42727573
Molecular FormulaC18H12ClF3N2O2
Molecular Weight380.75 g/mol
Exact Mass380.05
IUPAC Name[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate
SMILESCc1ccc(-n2nc(C(F)(F)F)cc2OC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C18H12ClF3N2O2/c1-11-6-8-12(9-7-11)24-16(10-15(23-24)18(20,21)22)26-17(25)13-4-2-3-5-14(13)19/h2-10H,1H3
InChIKeyUCDNRKHUPGGYGO-UHFFFAOYSA-N
XLogP5.07
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.75
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate
CID 2807373
(3-tert-butyl-1-phenylpyrazol-5-yl) 2-methylbenzoate
CID 42726675
[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-methylbenzoate
CID 42657995
[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] 2,2-dimethylpropanoate
CID 42728026
ethyl 1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 59240163
[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] cyclopentanecarboxylate
CID 42728117
N-(2-chloro-4-methylphenyl)-2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide
CID 57458383
5-methoxy-1-phenyl-3-(trifluoromethyl)pyrazole
CID 22731897
ethyl 4-[5-(trifluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 58841914
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid;methyl acetate
CID 159209652
1-[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone
CID 162378403
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide
CID 57470290

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate?
The IUPAC name of [1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate (CID 42727573) is [1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate.
What is the SMILES notation for [1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate?
The canonical SMILES for [1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate is Cc1ccc(-n2nc(C(F)(F)F)cc2OC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of [1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate?
The InChIKey is UCDNRKHUPGGYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O2/c1-11-6-8-12(9-7-11)24-16(10-15(23-24)18(20,21)22)26-17(25)13-4-2-3-5-14(13)19/h2-10H,1H3.
What are the key properties of [1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate?
[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate has a molecular weight of 380.75 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate is sourced from PubChem (CID 42727573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).