3-[2-chloro-6-fluoro-4-(fluoromethyl)phenoxy]-N,5-dimethylpyrazole-1-carboxamide

C13H12ClF2N3O2 — CID 70898639

IUPAC3-[2-chloro-6-fluoro-4-(fluoromethyl)phenoxy]-N,5-dimethylpyrazole-1-carboxamide
SMILESCNC(=O)n1nc(Oc2c(F)cc(CF)cc2Cl)cc1C
InChIInChI=1S/C13H12ClF2N3O2/c1-7-3-11(18-19(7)13(20)17-2)21-12-9(14)4-8(6-15)5-10(12)16/h3-5H,6H2,1-2H3,(H,17,20)
InChIKeyRFXWTAVODQBCPV-UHFFFAOYSA-N
MW315.71 g/mol
LogP3.43
Rot. Bonds3

About 3-[2-chloro-6-fluoro-4-(fluoromethyl)phenoxy]-N,5-dimethylpyrazole-1-carboxamide

3-[2-chloro-6-fluoro-4-(fluoromethyl)phenoxy]-N,5-dimethylpyrazole-1-carboxamide (PubChem CID 70898639) has the molecular formula C13H12ClF2N3O2 and a molecular weight of 315.71 g/mol. Its IUPAC name is 3-[2-chloro-6-fluoro-4-(fluoromethyl)phenoxy]-N,5-dimethylpyrazole-1-carboxamide.

Molecular Properties

Compound Name3-[2-chloro-6-fluoro-4-(fluoromethyl)phenoxy]-N,5-dimethylpyrazole-1-carboxamide
PubChem CID70898639
Molecular FormulaC13H12ClF2N3O2
Molecular Weight315.71 g/mol
Exact Mass315.06
IUPAC Name3-[2-chloro-6-fluoro-4-(fluoromethyl)phenoxy]-N,5-dimethylpyrazole-1-carboxamide
SMILESCNC(=O)n1nc(Oc2c(F)cc(CF)cc2Cl)cc1C
InChIInChI=1S/C13H12ClF2N3O2/c1-7-3-11(18-19(7)13(20)17-2)21-12-9(14)4-8(6-15)5-10(12)16/h3-5H,6H2,1-2H3,(H,17,20)
InChIKeyRFXWTAVODQBCPV-UHFFFAOYSA-N
XLogP3.43
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.71
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-fluoro-4-(fluoromethyl)phenoxy]-N,5-dimethylpyrazole-1-carboxamide?
The IUPAC name of 3-[2-chloro-6-fluoro-4-(fluoromethyl)phenoxy]-N,5-dimethylpyrazole-1-carboxamide (CID 70898639) is 3-[2-chloro-6-fluoro-4-(fluoromethyl)phenoxy]-N,5-dimethylpyrazole-1-carboxamide.
What is the SMILES notation for 3-[2-chloro-6-fluoro-4-(fluoromethyl)phenoxy]-N,5-dimethylpyrazole-1-carboxamide?
The canonical SMILES for 3-[2-chloro-6-fluoro-4-(fluoromethyl)phenoxy]-N,5-dimethylpyrazole-1-carboxamide is CNC(=O)n1nc(Oc2c(F)cc(CF)cc2Cl)cc1C.
What is the InChIKey of 3-[2-chloro-6-fluoro-4-(fluoromethyl)phenoxy]-N,5-dimethylpyrazole-1-carboxamide?
The InChIKey is RFXWTAVODQBCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2N3O2/c1-7-3-11(18-19(7)13(20)17-2)21-12-9(14)4-8(6-15)5-10(12)16/h3-5H,6H2,1-2H3,(H,17,20).
What are the key properties of 3-[2-chloro-6-fluoro-4-(fluoromethyl)phenoxy]-N,5-dimethylpyrazole-1-carboxamide?
3-[2-chloro-6-fluoro-4-(fluoromethyl)phenoxy]-N,5-dimethylpyrazole-1-carboxamide has a molecular weight of 315.71 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-6-fluoro-4-(fluoromethyl)phenoxy]-N,5-dimethylpyrazole-1-carboxamide is sourced from PubChem (CID 70898639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).