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

C12H8ClF3N2O2 — CID 2807373

IUPAC[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate
SMILESCn1nc(C(F)(F)F)cc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C12H8ClF3N2O2/c1-18-10(6-9(17-18)12(14,15)16)20-11(19)7-4-2-3-5-8(7)13/h2-6H,1H3
InChIKeyFDHAMSDPHDYOSJ-UHFFFAOYSA-N
MW304.65 g/mol
LogP3.31
Rot. Bonds2

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

[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate (PubChem CID 2807373) has the molecular formula C12H8ClF3N2O2 and a molecular weight of 304.65 g/mol. Its IUPAC name is [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate.

Molecular Properties

Compound Name[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate
PubChem CID2807373
Molecular FormulaC12H8ClF3N2O2
Molecular Weight304.65 g/mol
Exact Mass304.02
IUPAC Name[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate
SMILESCn1nc(C(F)(F)F)cc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C12H8ClF3N2O2/c1-18-10(6-9(17-18)12(14,15)16)20-11(19)7-4-2-3-5-8(7)13/h2-6H,1H3
InChIKeyFDHAMSDPHDYOSJ-UHFFFAOYSA-N
XLogP3.31
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.65
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate
CID 42727573
[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2807374
2-chloro-N-[2-methoxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide
CID 67468607
(2,3,4,5,6-pentafluorophenyl) 2-chlorobenzoate
CID 71348420
[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-(trifluoromethyl)benzenesulfonate
CID 2807897
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide
CID 57470290
ethyl 1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 59240163
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19412076
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid;methyl acetate
CID 159209652
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 19293902
[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] 2,2-dimethylpropanoate
CID 42728026
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(2,6-dimethylphenyl)acetamide
CID 57458370

Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate?
The IUPAC name of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate (CID 2807373) is [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate.
What is the SMILES notation for [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate?
The canonical SMILES for [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate is Cn1nc(C(F)(F)F)cc1OC(=O)c1ccccc1Cl.
What is the InChIKey of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate?
The InChIKey is FDHAMSDPHDYOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O2/c1-18-10(6-9(17-18)12(14,15)16)20-11(19)7-4-2-3-5-8(7)13/h2-6H,1H3.
What are the key properties of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate?
[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate has a molecular weight of 304.65 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate is sourced from PubChem (CID 2807373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).