5-chloro-1-methyl-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C14H9ClF7N3O2 — CID 87474784

IUPAC5-chloro-1-methyl-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1nc(C(F)(F)F)c(C(=O)Nc2ccccc2OC(F)(F)C(F)F)c1Cl
InChIInChI=1S/C14H9ClF7N3O2/c1-25-10(15)8(9(24-25)13(18,19)20)11(26)23-6-4-2-3-5-7(6)27-14(21,22)12(16)17/h2-5,12H,1H3,(H,23,26)
InChIKeyKLIMWUJOYXPKFZ-UHFFFAOYSA-N
MW419.68 g/mol
LogP4.58
Rot. Bonds5

About 5-chloro-1-methyl-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

5-chloro-1-methyl-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 87474784) has the molecular formula C14H9ClF7N3O2 and a molecular weight of 419.68 g/mol. Its IUPAC name is 5-chloro-1-methyl-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-1-methyl-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID87474784
Molecular FormulaC14H9ClF7N3O2
Molecular Weight419.68 g/mol
Exact Mass419.03
IUPAC Name5-chloro-1-methyl-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1nc(C(F)(F)F)c(C(=O)Nc2ccccc2OC(F)(F)C(F)F)c1Cl
InChIInChI=1S/C14H9ClF7N3O2/c1-25-10(15)8(9(24-25)13(18,19)20)11(26)23-6-4-2-3-5-7(6)27-14(21,22)12(16)17/h2-5,12H,1H3,(H,23,26)
InChIKeyKLIMWUJOYXPKFZ-UHFFFAOYSA-N
XLogP4.58
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.68
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-1,3-dimethyl-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazole-4-carboxamide
CID 87475107
4-(difluoromethyl)-1-methyl-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrrole-3-carboxamide
CID 91613425
1,5-dimethyl-N-(2-methyl-3-propan-2-yloxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 162597470
5-chloro-1-methyl-N,N-diphenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 139722098
N-[2-(3,4-dichlorophenyl)phenyl]-1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 150424894
1-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanone
CID 2783021
5-fluoro-1-methyl-3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-4-carboxamide
CID 174542848
3-carbamoyl-4-[[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]benzoic acid;1-methyl-3-(trifluoromethyl)pyrazole
CID 118626162
5-fluoro-1-methyl-3-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-4-carboxamide
CID 87620755
4-chloro-N-[2-(difluoromethoxy)-4-methylphenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481621
N-(2,3-dihydro-1H-inden-4-yl)-1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 174724212
N-[2-(3,3-dimethylbutyl)phenyl]-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 58792449

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methyl-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 5-chloro-1-methyl-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 87474784) is 5-chloro-1-methyl-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-1-methyl-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-1-methyl-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is Cn1nc(C(F)(F)F)c(C(=O)Nc2ccccc2OC(F)(F)C(F)F)c1Cl.
What is the InChIKey of 5-chloro-1-methyl-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is KLIMWUJOYXPKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF7N3O2/c1-25-10(15)8(9(24-25)13(18,19)20)11(26)23-6-4-2-3-5-7(6)27-14(21,22)12(16)17/h2-5,12H,1H3,(H,23,26).
What are the key properties of 5-chloro-1-methyl-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
5-chloro-1-methyl-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 419.68 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 87474784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).