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

C16H15Cl4F2N3O2 — CID 86580820

IUPAC5-chloro-3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide
SMILESCON(C(=O)c1c(C(F)F)nn(C)c1Cl)C(C)Cc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C16H15Cl4F2N3O2/c1-7(4-9-10(18)5-8(17)6-11(9)19)25(27-3)16(26)12-13(15(21)22)23-24(2)14(12)20/h5-7,15H,4H2,1-3H3
InChIKeyRRKXHJCZWDCTLC-UHFFFAOYSA-N
MW461.12 g/mol
LogP5.61
Rot. Bonds6

About 5-chloro-3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide

5-chloro-3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide (PubChem CID 86580820) has the molecular formula C16H15Cl4F2N3O2 and a molecular weight of 461.12 g/mol. Its IUPAC name is 5-chloro-3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide
PubChem CID86580820
Molecular FormulaC16H15Cl4F2N3O2
Molecular Weight461.12 g/mol
Exact Mass458.99
IUPAC Name5-chloro-3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide
SMILESCON(C(=O)c1c(C(F)F)nn(C)c1Cl)C(C)Cc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C16H15Cl4F2N3O2/c1-7(4-9-10(18)5-8(17)6-11(9)19)25(27-3)16(26)12-13(15(21)22)23-24(2)14(12)20/h5-7,15H,4H2,1-3H3
InChIKeyRRKXHJCZWDCTLC-UHFFFAOYSA-N
XLogP5.61
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.12
LogP ≤ 55.61
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 5-chloro-3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-chloro-3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide (CID 86580820) is 5-chloro-3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide is CON(C(=O)c1c(C(F)F)nn(C)c1Cl)C(C)Cc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 5-chloro-3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide?
The InChIKey is RRKXHJCZWDCTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl4F2N3O2/c1-7(4-9-10(18)5-8(17)6-11(9)19)25(27-3)16(26)12-13(15(21)22)23-24(2)14(12)20/h5-7,15H,4H2,1-3H3.
What are the key properties of 5-chloro-3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide?
5-chloro-3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide has a molecular weight of 461.12 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 86580820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).