3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,4,5,6-pentafluorophenyl)propanamide

C14H8ClF8N3O — CID 19554159

IUPAC3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,4,5,6-pentafluorophenyl)propanamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCC(=O)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H8ClF8N3O/c1-4-6(15)13(14(21,22)23)25-26(4)3-2-5(27)24-12-10(19)8(17)7(16)9(18)11(12)20/h2-3H2,1H3,(H,24,27)
InChIKeyWCOLBOBTVLHIFL-UHFFFAOYSA-N
MW421.68 g/mol
LogP4.59
Rot. Bonds4

About 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,4,5,6-pentafluorophenyl)propanamide

3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,4,5,6-pentafluorophenyl)propanamide (PubChem CID 19554159) has the molecular formula C14H8ClF8N3O and a molecular weight of 421.68 g/mol. Its IUPAC name is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,4,5,6-pentafluorophenyl)propanamide.

Molecular Properties

Compound Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,4,5,6-pentafluorophenyl)propanamide
PubChem CID19554159
Molecular FormulaC14H8ClF8N3O
Molecular Weight421.68 g/mol
Exact Mass421.02
IUPAC Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,4,5,6-pentafluorophenyl)propanamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCC(=O)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H8ClF8N3O/c1-4-6(15)13(14(21,22)23)25-26(4)3-2-5(27)24-12-10(19)8(17)7(16)9(18)11(12)20/h2-3H2,1H3,(H,24,27)
InChIKeyWCOLBOBTVLHIFL-UHFFFAOYSA-N
XLogP4.59
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.68
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetamidophenyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19554099
4-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]butanoyl chloride
CID 19554162
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanamide
CID 19554158
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19284023
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl chloride
CID 19620719
3-(4-chloro-5-methylpyrazol-1-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
CID 19553897
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylacetamide
CID 19523531
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butanamide
CID 19326180
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-chloropyrazol-1-yl)ethyl]propanamide
CID 19283470
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19554279
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19554166
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1-phenylpropyl)propanamide
CID 19554172

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,4,5,6-pentafluorophenyl)propanamide?
The IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,4,5,6-pentafluorophenyl)propanamide (CID 19554159) is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,4,5,6-pentafluorophenyl)propanamide.
What is the SMILES notation for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,4,5,6-pentafluorophenyl)propanamide?
The canonical SMILES for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,4,5,6-pentafluorophenyl)propanamide is Cc1c(Cl)c(C(F)(F)F)nn1CCC(=O)Nc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,4,5,6-pentafluorophenyl)propanamide?
The InChIKey is WCOLBOBTVLHIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF8N3O/c1-4-6(15)13(14(21,22)23)25-26(4)3-2-5(27)24-12-10(19)8(17)7(16)9(18)11(12)20/h2-3H2,1H3,(H,24,27).
What are the key properties of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,4,5,6-pentafluorophenyl)propanamide?
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,4,5,6-pentafluorophenyl)propanamide has a molecular weight of 421.68 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,4,5,6-pentafluorophenyl)propanamide is sourced from PubChem (CID 19554159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).