4-chloro-3-[4-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-1-methyl-5-(trifluoromethyl)pyrazole

C18H8Cl3F7N2O — CID 18539801

IUPAC4-chloro-3-[4-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCn1nc(-c2cc(Oc3ccc(C(F)(F)F)cc3Cl)c(Cl)cc2F)c(Cl)c1C(F)(F)F
InChIInChI=1S/C18H8Cl3F7N2O/c1-30-16(18(26,27)28)14(21)15(29-30)8-5-13(10(20)6-11(8)22)31-12-3-2-7(4-9(12)19)17(23,24)25/h2-6H,1H3
InChIKeyDGCKEIDFGUNTTP-UHFFFAOYSA-N
MW507.62 g/mol
LogP8.02
Rot. Bonds3

About 4-chloro-3-[4-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-1-methyl-5-(trifluoromethyl)pyrazole

4-chloro-3-[4-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-1-methyl-5-(trifluoromethyl)pyrazole (PubChem CID 18539801) has the molecular formula C18H8Cl3F7N2O and a molecular weight of 507.62 g/mol. Its IUPAC name is 4-chloro-3-[4-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-1-methyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-chloro-3-[4-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-1-methyl-5-(trifluoromethyl)pyrazole
PubChem CID18539801
Molecular FormulaC18H8Cl3F7N2O
Molecular Weight507.62 g/mol
Exact Mass505.96
IUPAC Name4-chloro-3-[4-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCn1nc(-c2cc(Oc3ccc(C(F)(F)F)cc3Cl)c(Cl)cc2F)c(Cl)c1C(F)(F)F
InChIInChI=1S/C18H8Cl3F7N2O/c1-30-16(18(26,27)28)14(21)15(29-30)8-5-13(10(20)6-11(8)22)31-12-3-2-7(4-9(12)19)17(23,24)25/h2-6H,1H3
InChIKeyDGCKEIDFGUNTTP-UHFFFAOYSA-N
XLogP8.02
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.62
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Pyraflufen-ethyl
CID 182951
4-Chloro-3-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-difluoromethoxy-1-methylpyrazole
CID 11324880
4-Chloro-3-(4-chloro-2-fluoro-5-methoxyphenyl)-5-(difluoromethoxy)-1-methyl-1H-pyrazole
CID 22392595
3-Chloro-5-(4-chlorophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1-methylpyrazole
CID 44241548
3-Chloro-5-(4-methoxyphenyl)-1-methyl-4-(2,4,6-trifluorophenyl)pyrazole
CID 44256427
3-Chloro-4-(2,6-difluoro-4-methoxyphenyl)-5-(4-methoxyphenyl)-1-methylpyrazole
CID 44256428
5-Chloro-3-(4-methoxyphenyl)-1-methyl-4-(2,4,6-trifluorophenyl)pyrazole
CID 135024577
4-chloro-1-(4-chlorobenzyl)-3,5-bis[4-(difluoromethoxy)phenyl]-1H-pyrazole
CID 19586876
4-chloro-1-(2,4-dichlorobenzyl)-3,5-bis[3-(difluoromethoxy)phenyl]-1H-pyrazole
CID 19587097
4-chloro-1-(4-chlorobenzyl)-3,5-bis[3-(difluoromethoxy)phenyl]-1H-pyrazole
CID 19587389
4-chloro-3,5-bis[3-(difluoromethoxy)phenyl]-1-(4-methoxybenzyl)-1H-pyrazole
CID 19587399
4-chloro-3,5-bis[3-(difluoromethoxy)phenyl]-1-(4-fluorobenzyl)-1H-pyrazole
CID 19588188

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-1-methyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-chloro-3-[4-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-1-methyl-5-(trifluoromethyl)pyrazole (CID 18539801) is 4-chloro-3-[4-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-1-methyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-chloro-3-[4-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-1-methyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-chloro-3-[4-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-1-methyl-5-(trifluoromethyl)pyrazole is Cn1nc(-c2cc(Oc3ccc(C(F)(F)F)cc3Cl)c(Cl)cc2F)c(Cl)c1C(F)(F)F.
What is the InChIKey of 4-chloro-3-[4-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-1-methyl-5-(trifluoromethyl)pyrazole?
The InChIKey is DGCKEIDFGUNTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Cl3F7N2O/c1-30-16(18(26,27)28)14(21)15(29-30)8-5-13(10(20)6-11(8)22)31-12-3-2-7(4-9(12)19)17(23,24)25/h2-6H,1H3.
What are the key properties of 4-chloro-3-[4-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-1-methyl-5-(trifluoromethyl)pyrazole?
4-chloro-3-[4-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-1-methyl-5-(trifluoromethyl)pyrazole has a molecular weight of 507.62 g/mol, XLogP of 8.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-1-methyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 18539801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).