1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylpropane-1-sulfonamide

C15H14Cl2F3N5O2S — CID 154218608

IUPAC1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylpropane-1-sulfonamide
SMILESCCC(c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N)S(=O)(=O)NC
InChIInChI=1S/C15H14Cl2F3N5O2S/c1-3-11(28(26,27)23-2)12-10(6-21)24-25(14(12)22)13-8(16)4-7(5-9(13)17)15(18,19)20/h4-5,11,23H,3,22H2,1-2H3
InChIKeyWSGDWTSQXPEXGM-UHFFFAOYSA-N
MW456.28 g/mol
LogP3.65
Rot. Bonds5

About 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylpropane-1-sulfonamide

1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylpropane-1-sulfonamide (PubChem CID 154218608) has the molecular formula C15H14Cl2F3N5O2S and a molecular weight of 456.28 g/mol. Its IUPAC name is 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylpropane-1-sulfonamide
PubChem CID154218608
Molecular FormulaC15H14Cl2F3N5O2S
Molecular Weight456.28 g/mol
Exact Mass455.02
IUPAC Name1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylpropane-1-sulfonamide
SMILESCCC(c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N)S(=O)(=O)NC
InChIInChI=1S/C15H14Cl2F3N5O2S/c1-3-11(28(26,27)23-2)12-10(6-21)24-25(14(12)22)13-8(16)4-7(5-9(13)17)15(18,19)20/h4-5,11,23H,3,22H2,1-2H3
InChIKeyWSGDWTSQXPEXGM-UHFFFAOYSA-N
XLogP3.65
TPSA113.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.28
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-dimethylpyrazole-4-sulfonamide
CID 71694809
potassium 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-sulfonate
CID 138394704
[1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2,2-trifluoroethyl] acetate
CID 139705299
N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylethanesulfonamide
CID 11519040
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-hept-2-ynylpyrazole-3-carbonitrile
CID 141403667
N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylmethanesulfonamide
CID 68514560
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-hydroxybut-1-ynyl)pyrazole-3-carbonitrile
CID 23227970
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trichloromethylsulfinyl)pyrazole-3-carbonitrile
CID 167434789
methyl N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylcarbamate
CID 11518466
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-hydroxyiminomethyl]pyrazole-3-carbonitrile
CID 19356482
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(methoxyamino)ethenyl]pyrazole-3-carbonitrile
CID 57282356
[[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-methylcarbamoyl] methanesulfonate
CID 91526675

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylpropane-1-sulfonamide?
The IUPAC name of 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylpropane-1-sulfonamide (CID 154218608) is 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylpropane-1-sulfonamide.
What is the SMILES notation for 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylpropane-1-sulfonamide?
The canonical SMILES for 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylpropane-1-sulfonamide is CCC(c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N)S(=O)(=O)NC.
What is the InChIKey of 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylpropane-1-sulfonamide?
The InChIKey is WSGDWTSQXPEXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2F3N5O2S/c1-3-11(28(26,27)23-2)12-10(6-21)24-25(14(12)22)13-8(16)4-7(5-9(13)17)15(18,19)20/h4-5,11,23H,3,22H2,1-2H3.
What are the key properties of 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylpropane-1-sulfonamide?
1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylpropane-1-sulfonamide has a molecular weight of 456.28 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 154218608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).