4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbonitrile

C13H5Cl2F6N3OS — CID 87443952

IUPAC4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbonitrile
SMILESCc1c(S(=O)C(F)(F)Cl)c(C#N)nn1-c1c(F)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H5Cl2F6N3OS/c1-5-11(26(25)13(15,20)21)9(4-22)23-24(5)10-7(14)2-6(3-8(10)16)12(17,18)19/h2-3H,1H3
InChIKeyCMPLNSVFPVRIJS-UHFFFAOYSA-N
MW436.16 g/mol
LogP4.76
Rot. Bonds3

About 4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbonitrile

4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbonitrile (PubChem CID 87443952) has the molecular formula C13H5Cl2F6N3OS and a molecular weight of 436.16 g/mol. Its IUPAC name is 4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbonitrile
PubChem CID87443952
Molecular FormulaC13H5Cl2F6N3OS
Molecular Weight436.16 g/mol
Exact Mass434.94
IUPAC Name4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbonitrile
SMILESCc1c(S(=O)C(F)(F)Cl)c(C#N)nn1-c1c(F)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H5Cl2F6N3OS/c1-5-11(26(25)13(15,20)21)9(4-22)23-24(5)10-7(14)2-6(3-8(10)16)12(17,18)19/h2-3H,1H3
InChIKeyCMPLNSVFPVRIJS-UHFFFAOYSA-N
XLogP4.76
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.16
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-(fluoromethyl)pyrazole-3-carbonitrile
CID 87443892
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trichloromethylsulfinyl)pyrazole-3-carbonitrile
CID 167434789
1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-4-(trifluoromethylsulfinyl)pyrazole
CID 141380449
5-(1-cyanoethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbonitrile
CID 18005440
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]-4-[dichloro(fluoro)methyl]sulfanyl-5-(fluoromethyl)pyrazole-3-carbonitrile
CID 87443765
5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile
CID 18005413
1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-5-(ethylamino)-4-methylsulfinylpyrazole-3-carbonitrile
CID 18005347
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 10110800
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinyl-5-[[2,2,2-trichloro-1-(2-chloroethoxy)ethyl]amino]pyrazole-3-carbonitrile
CID 46910431
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(2-methylsulfanylethylamino)-4-methylsulfinylpyrazole-3-carbonitrile
CID 18005444
4-aminobenzenesulfonamide;5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
CID 174812122

Frequently Asked Questions

What is the IUPAC name of 4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbonitrile?
The IUPAC name of 4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbonitrile (CID 87443952) is 4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbonitrile?
The canonical SMILES for 4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbonitrile is Cc1c(S(=O)C(F)(F)Cl)c(C#N)nn1-c1c(F)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbonitrile?
The InChIKey is CMPLNSVFPVRIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl2F6N3OS/c1-5-11(26(25)13(15,20)21)9(4-22)23-24(5)10-7(14)2-6(3-8(10)16)12(17,18)19/h2-3H,1H3.
What are the key properties of 4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbonitrile?
4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbonitrile has a molecular weight of 436.16 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 87443952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).