1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-isocyanato-3-methyl-4-(trifluoromethylsulfinyl)pyrazole

C13H5Cl2F6N3O2S — CID 10173769

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-isocyanato-3-methyl-4-(trifluoromethylsulfinyl)pyrazole
SMILESCc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N=C=O)c1S(=O)C(F)(F)F
InChIInChI=1S/C13H5Cl2F6N3O2S/c1-5-10(27(26)13(19,20)21)11(22-4-25)24(23-5)9-7(14)2-6(3-8(9)15)12(16,17)18/h2-3H,1H3
InChIKeyOWLOTUMAWIOUAW-UHFFFAOYSA-N
MW452.16 g/mol
LogP5.10
Rot. Bonds3

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-isocyanato-3-methyl-4-(trifluoromethylsulfinyl)pyrazole

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-isocyanato-3-methyl-4-(trifluoromethylsulfinyl)pyrazole (PubChem CID 10173769) has the molecular formula C13H5Cl2F6N3O2S and a molecular weight of 452.16 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-isocyanato-3-methyl-4-(trifluoromethylsulfinyl)pyrazole.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-isocyanato-3-methyl-4-(trifluoromethylsulfinyl)pyrazole
PubChem CID10173769
Molecular FormulaC13H5Cl2F6N3O2S
Molecular Weight452.16 g/mol
Exact Mass450.94
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-isocyanato-3-methyl-4-(trifluoromethylsulfinyl)pyrazole
SMILESCc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N=C=O)c1S(=O)C(F)(F)F
InChIInChI=1S/C13H5Cl2F6N3O2S/c1-5-10(27(26)13(19,20)21)11(22-4-25)24(23-5)9-7(14)2-6(3-8(9)15)12(16,17)18/h2-3H,1H3
InChIKeyOWLOTUMAWIOUAW-UHFFFAOYSA-N
XLogP5.10
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.16
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-prop-2-ynyl-4-(trifluoromethylsulfinyl)pyrazole-3-carboxamide
CID 86613236
N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(Z)-fluoro(1-fluoroethylidene)-λ4-sulfanyl]-3-methylpyrazol-5-yl]propan-1-imine
CID 160660183
ethyl N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(1,2,4-oxadiazol-3-yl)-4-(trifluoromethylsulfinyl)pyrazol-5-yl]methanimidate
CID 57096105
N,N'-bis[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]oxamide
CID 11542523
1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-4-(trifluoromethylsulfinyl)pyrazole
CID 141380449
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethenyl-3,5-dimethylpyrazole
CID 21188130
3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-5-amine
CID 22618371
4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbonitrile
CID 87443952
4-aminobenzenesulfonamide;5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
CID 174812122
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4-propylsulfonylpyrazol-5-amine
CID 22618476
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trichloromethylsulfinyl)pyrazole-3-carbonitrile
CID 167434789
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole-3-carbothioamide
CID 10113566

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-isocyanato-3-methyl-4-(trifluoromethylsulfinyl)pyrazole?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-isocyanato-3-methyl-4-(trifluoromethylsulfinyl)pyrazole (CID 10173769) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-isocyanato-3-methyl-4-(trifluoromethylsulfinyl)pyrazole.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-isocyanato-3-methyl-4-(trifluoromethylsulfinyl)pyrazole?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-isocyanato-3-methyl-4-(trifluoromethylsulfinyl)pyrazole is Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N=C=O)c1S(=O)C(F)(F)F.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-isocyanato-3-methyl-4-(trifluoromethylsulfinyl)pyrazole?
The InChIKey is OWLOTUMAWIOUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl2F6N3O2S/c1-5-10(27(26)13(19,20)21)11(22-4-25)24(23-5)9-7(14)2-6(3-8(9)15)12(16,17)18/h2-3H,1H3.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-isocyanato-3-methyl-4-(trifluoromethylsulfinyl)pyrazole?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-isocyanato-3-methyl-4-(trifluoromethylsulfinyl)pyrazole has a molecular weight of 452.16 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-isocyanato-3-methyl-4-(trifluoromethylsulfinyl)pyrazole is sourced from PubChem (CID 10173769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).