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

C16H16Cl3F2N3O2 — CID 91827029

IUPAC3-(difluoromethyl)-N-methoxy-1-methyl-N-[(2S)-1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide
SMILESCON(C(=O)c1cn(C)nc1C(F)F)[C@@H](C)Cc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C16H16Cl3F2N3O2/c1-8(4-10-12(18)5-9(17)6-13(10)19)24(26-3)16(25)11-7-23(2)22-14(11)15(20)21/h5-8,15H,4H2,1-3H3/t8-/m0/s1
InChIKeyDGOAXBPOVUPPEB-QMMMGPOBSA-N
MW426.68 g/mol
LogP4.95
Rot. Bonds6

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

3-(difluoromethyl)-N-methoxy-1-methyl-N-[(2S)-1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide (PubChem CID 91827029) has the molecular formula C16H16Cl3F2N3O2 and a molecular weight of 426.68 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-methoxy-1-methyl-N-[(2S)-1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-methoxy-1-methyl-N-[(2S)-1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide
PubChem CID91827029
Molecular FormulaC16H16Cl3F2N3O2
Molecular Weight426.68 g/mol
Exact Mass425.03
IUPAC Name3-(difluoromethyl)-N-methoxy-1-methyl-N-[(2S)-1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide
SMILESCON(C(=O)c1cn(C)nc1C(F)F)[C@@H](C)Cc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C16H16Cl3F2N3O2/c1-8(4-10-12(18)5-9(17)6-13(10)19)24(26-3)16(25)11-7-23(2)22-14(11)15(20)21/h5-8,15H,4H2,1-3H3/t8-/m0/s1
InChIKeyDGOAXBPOVUPPEB-QMMMGPOBSA-N
XLogP4.95
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.68
LogP ≤ 54.95
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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Related Compounds

3-(Difluoromethyl)-N-methoxy-1-methyl-N-(1-methyl-2-(2,4,6-trichlorophenyl)ethyl)-1H-pyrazole-4-carboxamide
CID 56933411
3-[4-chloro-2-(trifluoromethyl)phenyl]-1-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]piperidine
CID 117858020
Enprocymid
CID 170102825
US11001578, Example 22
CID 121365089
N-[(2-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,5-dimethylpyrazole-4-carboxamide
CID 53585134
Pyrapropoyne
CID 131698386
N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 132556059
3-(difluoromethyl)-N-methyl-N-[1-methyl-2-(2,4,6-trichlorophenyl)ethyl]-1h-pyrazole-4-carboxamide
CID 132993062
[(E)-(2,6-dichlorophenyl)methylideneamino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 9583643
3-(4-Chlorophenyl)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]piperidine
CID 117858309
N-(3-chlorobenzyl)-N-isobutyl-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 50959371
N-[2-(2,4-dichlorophenyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 16092120

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-methoxy-1-methyl-N-[(2S)-1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-(difluoromethyl)-N-methoxy-1-methyl-N-[(2S)-1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide (CID 91827029) is 3-(difluoromethyl)-N-methoxy-1-methyl-N-[(2S)-1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-N-methoxy-1-methyl-N-[(2S)-1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-N-methoxy-1-methyl-N-[(2S)-1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide is CON(C(=O)c1cn(C)nc1C(F)F)[C@@H](C)Cc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 3-(difluoromethyl)-N-methoxy-1-methyl-N-[(2S)-1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide?
The InChIKey is DGOAXBPOVUPPEB-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H16Cl3F2N3O2/c1-8(4-10-12(18)5-9(17)6-13(10)19)24(26-3)16(25)11-7-23(2)22-14(11)15(20)21/h5-8,15H,4H2,1-3H3/t8-/m0/s1.
What are the key properties of 3-(difluoromethyl)-N-methoxy-1-methyl-N-[(2S)-1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide?
3-(difluoromethyl)-N-methoxy-1-methyl-N-[(2S)-1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide has a molecular weight of 426.68 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-methoxy-1-methyl-N-[(2S)-1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 91827029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).