3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole

C12H9ClF4N2O — CID 15525676

IUPAC3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCOc1cc(-c2cc(C(F)(F)F)n(C)n2)c(F)cc1Cl
InChIInChI=1S/C12H9ClF4N2O/c1-19-11(12(15,16)17)5-9(18-19)6-3-10(20-2)7(13)4-8(6)14/h3-5H,1-2H3
InChIKeyCNSFDKCCOAEGRL-UHFFFAOYSA-N
MW308.66 g/mol
LogP3.91
Rot. Bonds2

About 3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole

3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole (PubChem CID 15525676) has the molecular formula C12H9ClF4N2O and a molecular weight of 308.66 g/mol. Its IUPAC name is 3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole
PubChem CID15525676
Molecular FormulaC12H9ClF4N2O
Molecular Weight308.66 g/mol
Exact Mass308.03
IUPAC Name3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCOc1cc(-c2cc(C(F)(F)F)n(C)n2)c(F)cc1Cl
InChIInChI=1S/C12H9ClF4N2O/c1-19-11(12(15,16)17)5-9(18-19)6-3-10(20-2)7(13)4-8(6)14/h3-5H,1-2H3
InChIKeyCNSFDKCCOAEGRL-UHFFFAOYSA-N
XLogP3.91
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.66
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole (CID 15525676) is 3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole is COc1cc(-c2cc(C(F)(F)F)n(C)n2)c(F)cc1Cl.
What is the InChIKey of 3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole?
The InChIKey is CNSFDKCCOAEGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF4N2O/c1-19-11(12(15,16)17)5-9(18-19)6-3-10(20-2)7(13)4-8(6)14/h3-5H,1-2H3.
What are the key properties of 3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole?
3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole has a molecular weight of 308.66 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 15525676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).