propan-2-yl 2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzoate

C15H12Cl2F4N2O2 — CID 15334491

IUPACpropan-2-yl 2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzoate
SMILESCC(C)OC(=O)c1cc(-c2nn(C)c(C(F)(F)F)c2Cl)c(F)cc1Cl
InChIInChI=1S/C15H12Cl2F4N2O2/c1-6(2)25-14(24)7-4-8(10(18)5-9(7)16)12-11(17)13(15(19,20)21)23(3)22-12/h4-6H,1-3H3
InChIKeyQSESOXOPJMYMPH-UHFFFAOYSA-N
MW399.17 g/mol
LogP5.12
Rot. Bonds3

About propan-2-yl 2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzoate

propan-2-yl 2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzoate (PubChem CID 15334491) has the molecular formula C15H12Cl2F4N2O2 and a molecular weight of 399.17 g/mol. Its IUPAC name is propan-2-yl 2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzoate
PubChem CID15334491
Molecular FormulaC15H12Cl2F4N2O2
Molecular Weight399.17 g/mol
Exact Mass398.02
IUPAC Namepropan-2-yl 2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzoate
SMILESCC(C)OC(=O)c1cc(-c2nn(C)c(C(F)(F)F)c2Cl)c(F)cc1Cl
InChIInChI=1S/C15H12Cl2F4N2O2/c1-6(2)25-14(24)7-4-8(10(18)5-9(7)16)12-11(17)13(15(19,20)21)23(3)22-12/h4-6H,1-3H3
InChIKeyQSESOXOPJMYMPH-UHFFFAOYSA-N
XLogP5.12
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.17
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Fluazolate
CID 3083545
4-Bromo-3-(5'-carboxy-4'-chloro-2'-fluorophenyl)-1-methyl-5-trifluoromethyl-pyrazol
CID 448564
Ethyl 4-chloro-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxylate
CID 102591424
[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl 4-chlorobenzenecarboxylate
CID 1477013
2-Chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzoic Acid
CID 10871001
5-(4-Chloro-5-difluoromethoxy-1-methyl-1H-pyrazol-3-yl)-2,4-dichlorobenzoic acid
CID 15030595
3-(3-Carboxy-4-chlorophenyl)-4-chloro-5-difluoromethoxy-1-methyl-1H-pyrazole
CID 15220193
2-chloro-5-(4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-4-fluorobenzoic acid
CID 15334490
2-chloro-5-(4-chloro-5-difluoromethoxy-1-methyl-1H-pyrazol-3-yl)-4-fluorobenzoic acid
CID 15671959
methyl 2-chloro-5-(4-chloro-5-difluoromethoxy-1-methyl-1H-pyrazol-3-yl)-4-fluorobenzoate
CID 15671960
Methyl 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoate
CID 15672262
Ethyl 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoate
CID 15672263

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzoate?
The IUPAC name of propan-2-yl 2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzoate (CID 15334491) is propan-2-yl 2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzoate.
What is the SMILES notation for propan-2-yl 2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzoate?
The canonical SMILES for propan-2-yl 2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzoate is CC(C)OC(=O)c1cc(-c2nn(C)c(C(F)(F)F)c2Cl)c(F)cc1Cl.
What is the InChIKey of propan-2-yl 2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzoate?
The InChIKey is QSESOXOPJMYMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2F4N2O2/c1-6(2)25-14(24)7-4-8(10(18)5-9(7)16)12-11(17)13(15(19,20)21)23(3)22-12/h4-6H,1-3H3.
What are the key properties of propan-2-yl 2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzoate?
propan-2-yl 2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzoate has a molecular weight of 399.17 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzoate is sourced from PubChem (CID 15334491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).