N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C16H15Cl3F3N3O2 — CID 132556059

IUPACN-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCON(C(=O)c1cn(C)nc1C(F)(F)F)C(C)Cc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C16H15Cl3F3N3O2/c1-8(4-10-12(18)5-9(17)6-13(10)19)25(27-3)15(26)11-7-24(2)23-14(11)16(20,21)22/h5-8H,4H2,1-3H3
InChIKeyPOHDYXKLRLHWSO-UHFFFAOYSA-N
MW444.67 g/mol
LogP5.03
Rot. Bonds5

About N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide

N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 132556059) has the molecular formula C16H15Cl3F3N3O2 and a molecular weight of 444.67 g/mol. Its IUPAC name is N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID132556059
Molecular FormulaC16H15Cl3F3N3O2
Molecular Weight444.67 g/mol
Exact Mass443.02
IUPAC NameN-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCON(C(=O)c1cn(C)nc1C(F)(F)F)C(C)Cc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C16H15Cl3F3N3O2/c1-8(4-10-12(18)5-9(17)6-13(10)19)25(27-3)15(26)11-7-24(2)23-14(11)16(20,21)22/h5-8H,4H2,1-3H3
InChIKeyPOHDYXKLRLHWSO-UHFFFAOYSA-N
XLogP5.03
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.67
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 132556059) is N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide is CON(C(=O)c1cn(C)nc1C(F)(F)F)C(C)Cc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is POHDYXKLRLHWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl3F3N3O2/c1-8(4-10-12(18)5-9(17)6-13(10)19)25(27-3)15(26)11-7-24(2)23-14(11)16(20,21)22/h5-8H,4H2,1-3H3.
What are the key properties of N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 444.67 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 132556059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).