4-chloro-3-[4-chloro-2-fluoro-5-(methoxymethoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole

C13H10Cl2F4N2O2 — CID 22400702

IUPAC4-chloro-3-[4-chloro-2-fluoro-5-(methoxymethoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCOCOc1cc(-c2nn(C)c(C(F)(F)F)c2Cl)c(F)cc1Cl
InChIInChI=1S/C13H10Cl2F4N2O2/c1-21-12(13(17,18)19)10(15)11(20-21)6-3-9(23-5-22-2)7(14)4-8(6)16/h3-4H,5H2,1-2H3
InChIKeyYXWRIMKGGJGNRN-UHFFFAOYSA-N
MW373.13 g/mol
LogP4.53
Rot. Bonds4

About 4-chloro-3-[4-chloro-2-fluoro-5-(methoxymethoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole

4-chloro-3-[4-chloro-2-fluoro-5-(methoxymethoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole (PubChem CID 22400702) has the molecular formula C13H10Cl2F4N2O2 and a molecular weight of 373.13 g/mol. Its IUPAC name is 4-chloro-3-[4-chloro-2-fluoro-5-(methoxymethoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-chloro-3-[4-chloro-2-fluoro-5-(methoxymethoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole
PubChem CID22400702
Molecular FormulaC13H10Cl2F4N2O2
Molecular Weight373.13 g/mol
Exact Mass372.01
IUPAC Name4-chloro-3-[4-chloro-2-fluoro-5-(methoxymethoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCOCOc1cc(-c2nn(C)c(C(F)(F)F)c2Cl)c(F)cc1Cl
InChIInChI=1S/C13H10Cl2F4N2O2/c1-21-12(13(17,18)19)10(15)11(20-21)6-3-9(23-5-22-2)7(14)4-8(6)16/h3-4H,5H2,1-2H3
InChIKeyYXWRIMKGGJGNRN-UHFFFAOYSA-N
XLogP4.53
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.13
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-chloro-2-fluoro-5-(methoxymethoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-chloro-3-[4-chloro-2-fluoro-5-(methoxymethoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole (CID 22400702) is 4-chloro-3-[4-chloro-2-fluoro-5-(methoxymethoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-chloro-3-[4-chloro-2-fluoro-5-(methoxymethoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-chloro-3-[4-chloro-2-fluoro-5-(methoxymethoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole is COCOc1cc(-c2nn(C)c(C(F)(F)F)c2Cl)c(F)cc1Cl.
What is the InChIKey of 4-chloro-3-[4-chloro-2-fluoro-5-(methoxymethoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole?
The InChIKey is YXWRIMKGGJGNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2F4N2O2/c1-21-12(13(17,18)19)10(15)11(20-21)6-3-9(23-5-22-2)7(14)4-8(6)16/h3-4H,5H2,1-2H3.
What are the key properties of 4-chloro-3-[4-chloro-2-fluoro-5-(methoxymethoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole?
4-chloro-3-[4-chloro-2-fluoro-5-(methoxymethoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole has a molecular weight of 373.13 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-chloro-2-fluoro-5-(methoxymethoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 22400702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).