4-chloro-3-(2,4-dichloro-5-methoxyphenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrazole

C14H12Cl3F3N2O — CID 174281424

IUPAC4-chloro-3-(2,4-dichloro-5-methoxyphenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrazole
SMILESCOc1cc(-c2nn(C(C)C)c(C(F)(F)F)c2Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H12Cl3F3N2O/c1-6(2)22-13(14(18,19)20)11(17)12(21-22)7-4-10(23-3)9(16)5-8(7)15/h4-6H,1-3H3
InChIKeyGDBXSSRCCCEMFZ-UHFFFAOYSA-N
MW387.62 g/mol
LogP6.12
Rot. Bonds3

About 4-chloro-3-(2,4-dichloro-5-methoxyphenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrazole

4-chloro-3-(2,4-dichloro-5-methoxyphenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrazole (PubChem CID 174281424) has the molecular formula C14H12Cl3F3N2O and a molecular weight of 387.62 g/mol. Its IUPAC name is 4-chloro-3-(2,4-dichloro-5-methoxyphenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-chloro-3-(2,4-dichloro-5-methoxyphenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrazole
PubChem CID174281424
Molecular FormulaC14H12Cl3F3N2O
Molecular Weight387.62 g/mol
Exact Mass386.00
IUPAC Name4-chloro-3-(2,4-dichloro-5-methoxyphenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrazole
SMILESCOc1cc(-c2nn(C(C)C)c(C(F)(F)F)c2Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H12Cl3F3N2O/c1-6(2)22-13(14(18,19)20)11(17)12(21-22)7-4-10(23-3)9(16)5-8(7)15/h4-6H,1-3H3
InChIKeyGDBXSSRCCCEMFZ-UHFFFAOYSA-N
XLogP6.12
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.62
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2,4-dichloro-5-methoxyphenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-chloro-3-(2,4-dichloro-5-methoxyphenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrazole (CID 174281424) is 4-chloro-3-(2,4-dichloro-5-methoxyphenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-chloro-3-(2,4-dichloro-5-methoxyphenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-chloro-3-(2,4-dichloro-5-methoxyphenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrazole is COc1cc(-c2nn(C(C)C)c(C(F)(F)F)c2Cl)c(Cl)cc1Cl.
What is the InChIKey of 4-chloro-3-(2,4-dichloro-5-methoxyphenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrazole?
The InChIKey is GDBXSSRCCCEMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl3F3N2O/c1-6(2)22-13(14(18,19)20)11(17)12(21-22)7-4-10(23-3)9(16)5-8(7)15/h4-6H,1-3H3.
What are the key properties of 4-chloro-3-(2,4-dichloro-5-methoxyphenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrazole?
4-chloro-3-(2,4-dichloro-5-methoxyphenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrazole has a molecular weight of 387.62 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2,4-dichloro-5-methoxyphenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 174281424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).