5-(1-cyanoethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbonitrile

C15H10Cl2F3N5OS — CID 18005440

IUPAC5-(1-cyanoethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbonitrile
SMILESCC(C#N)Nc1c(S(C)=O)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H10Cl2F3N5OS/c1-7(5-21)23-14-13(27(2)26)11(6-22)24-25(14)12-9(16)3-8(4-10(12)17)15(18,19)20/h3-4,7,23H,1-2H3
InChIKeyMKBHQOFIQPDZGT-UHFFFAOYSA-N
MW436.25 g/mol
LogP4.13
Rot. Bonds4

About 5-(1-cyanoethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbonitrile

5-(1-cyanoethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbonitrile (PubChem CID 18005440) has the molecular formula C15H10Cl2F3N5OS and a molecular weight of 436.25 g/mol. Its IUPAC name is 5-(1-cyanoethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-(1-cyanoethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbonitrile
PubChem CID18005440
Molecular FormulaC15H10Cl2F3N5OS
Molecular Weight436.25 g/mol
Exact Mass434.99
IUPAC Name5-(1-cyanoethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbonitrile
SMILESCC(C#N)Nc1c(S(C)=O)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H10Cl2F3N5OS/c1-7(5-21)23-14-13(27(2)26)11(6-22)24-25(14)12-9(16)3-8(4-10(12)17)15(18,19)20/h3-4,7,23H,1-2H3
InChIKeyMKBHQOFIQPDZGT-UHFFFAOYSA-N
XLogP4.13
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.25
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1-cyanoethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbonitrile?
The IUPAC name of 5-(1-cyanoethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbonitrile (CID 18005440) is 5-(1-cyanoethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-(1-cyanoethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbonitrile?
The canonical SMILES for 5-(1-cyanoethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbonitrile is CC(C#N)Nc1c(S(C)=O)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 5-(1-cyanoethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbonitrile?
The InChIKey is MKBHQOFIQPDZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2F3N5OS/c1-7(5-21)23-14-13(27(2)26)11(6-22)24-25(14)12-9(16)3-8(4-10(12)17)15(18,19)20/h3-4,7,23H,1-2H3.
What are the key properties of 5-(1-cyanoethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbonitrile?
5-(1-cyanoethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbonitrile has a molecular weight of 436.25 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-cyanoethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazole-3-carbonitrile is sourced from PubChem (CID 18005440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).