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

C14H13ClF4N2O — CID 15278580

IUPAC3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrazole
SMILESCOc1cc(-c2cc(C(F)(F)F)n(C(C)C)n2)c(F)cc1Cl
InChIInChI=1S/C14H13ClF4N2O/c1-7(2)21-13(14(17,18)19)6-11(20-21)8-4-12(22-3)9(15)5-10(8)16/h4-7H,1-3H3
InChIKeyXVNJCFJUKSRFDL-UHFFFAOYSA-N
MW336.72 g/mol
LogP4.95
Rot. Bonds3

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

3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrazole (PubChem CID 15278580) has the molecular formula C14H13ClF4N2O and a molecular weight of 336.72 g/mol. Its IUPAC name is 3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrazole
PubChem CID15278580
Molecular FormulaC14H13ClF4N2O
Molecular Weight336.72 g/mol
Exact Mass336.07
IUPAC Name3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrazole
SMILESCOc1cc(-c2cc(C(F)(F)F)n(C(C)C)n2)c(F)cc1Cl
InChIInChI=1S/C14H13ClF4N2O/c1-7(2)21-13(14(17,18)19)6-11(20-21)8-4-12(22-3)9(15)5-10(8)16/h4-7H,1-3H3
InChIKeyXVNJCFJUKSRFDL-UHFFFAOYSA-N
XLogP4.95
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.72
LogP ≤ 54.95
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-[[4-[4-Chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-methylpyrazole
CID 118864285
US10155727, Example 5
CID 118864176
US10155727, Example 3
CID 118864190
US10155727, Example 8
CID 118864364
US10155727, Example 12
CID 118864386
US10155727, Example 11
CID 118864416
3-Chloro-5-(4-chlorophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1-methylpyrazole
CID 44241548
5-chloro-3-(4-methoxyphenyl)-1-methyl-1H-pyrazole
CID 12035669
4-chloro-1-(4-chlorobenzyl)-3,5-bis[3-(difluoromethoxy)phenyl]-1H-pyrazole
CID 19587389

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrazole (CID 15278580) is 3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrazole is COc1cc(-c2cc(C(F)(F)F)n(C(C)C)n2)c(F)cc1Cl.
What is the InChIKey of 3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrazole?
The InChIKey is XVNJCFJUKSRFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF4N2O/c1-7(2)21-13(14(17,18)19)6-11(20-21)8-4-12(22-3)9(15)5-10(8)16/h4-7H,1-3H3.
What are the key properties of 3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrazole?
3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrazole has a molecular weight of 336.72 g/mol, XLogP of 4.95, 3 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-propan-2-yl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 15278580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).