1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(3-methylsulfanylpropylamino)pyrazol-4-yl]cyclopropane-1-carboxamide

C18H18Cl2F5N5OS2 — CID 15978864

IUPAC1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(3-methylsulfanylpropylamino)pyrazol-4-yl]cyclopropane-1-carboxamide
SMILESCSCCCNc1c(C2(C(N)=O)CC2)c(C#N)nn1-c1c(Cl)cc(S(F)(F)(F)(F)F)cc1Cl
InChIInChI=1S/C18H18Cl2F5N5OS2/c1-32-6-2-5-28-16-14(18(3-4-18)17(27)31)13(9-26)29-30(16)15-11(19)7-10(8-12(15)20)33(21,22,23,24)25/h7-8,28H,2-6H2,1H3,(H2,27,31)
InChIKeyAXPCHFIRHMYVIW-UHFFFAOYSA-N
MW550.41 g/mol
LogP6.39
Rot. Bonds9

About 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(3-methylsulfanylpropylamino)pyrazol-4-yl]cyclopropane-1-carboxamide

1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(3-methylsulfanylpropylamino)pyrazol-4-yl]cyclopropane-1-carboxamide (PubChem CID 15978864) has the molecular formula C18H18Cl2F5N5OS2 and a molecular weight of 550.41 g/mol. Its IUPAC name is 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(3-methylsulfanylpropylamino)pyrazol-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(3-methylsulfanylpropylamino)pyrazol-4-yl]cyclopropane-1-carboxamide
PubChem CID15978864
Molecular FormulaC18H18Cl2F5N5OS2
Molecular Weight550.41 g/mol
Exact Mass549.02
IUPAC Name1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(3-methylsulfanylpropylamino)pyrazol-4-yl]cyclopropane-1-carboxamide
SMILESCSCCCNc1c(C2(C(N)=O)CC2)c(C#N)nn1-c1c(Cl)cc(S(F)(F)(F)(F)F)cc1Cl
InChIInChI=1S/C18H18Cl2F5N5OS2/c1-32-6-2-5-28-16-14(18(3-4-18)17(27)31)13(9-26)29-30(16)15-11(19)7-10(8-12(15)20)33(21,22,23,24)25/h7-8,28H,2-6H2,1H3,(H2,27,31)
InChIKeyAXPCHFIRHMYVIW-UHFFFAOYSA-N
XLogP6.39
TPSA96.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.41
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(3-methylsulfanylpropylamino)pyrazol-4-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(3-methylsulfanylpropylamino)pyrazol-4-yl]cyclopropane-1-carboxamide (CID 15978864) is 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(3-methylsulfanylpropylamino)pyrazol-4-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(3-methylsulfanylpropylamino)pyrazol-4-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(3-methylsulfanylpropylamino)pyrazol-4-yl]cyclopropane-1-carboxamide is CSCCCNc1c(C2(C(N)=O)CC2)c(C#N)nn1-c1c(Cl)cc(S(F)(F)(F)(F)F)cc1Cl.
What is the InChIKey of 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(3-methylsulfanylpropylamino)pyrazol-4-yl]cyclopropane-1-carboxamide?
The InChIKey is AXPCHFIRHMYVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2F5N5OS2/c1-32-6-2-5-28-16-14(18(3-4-18)17(27)31)13(9-26)29-30(16)15-11(19)7-10(8-12(15)20)33(21,22,23,24)25/h7-8,28H,2-6H2,1H3,(H2,27,31).
What are the key properties of 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(3-methylsulfanylpropylamino)pyrazol-4-yl]cyclopropane-1-carboxamide?
1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(3-methylsulfanylpropylamino)pyrazol-4-yl]cyclopropane-1-carboxamide has a molecular weight of 550.41 g/mol, XLogP of 6.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(3-methylsulfanylpropylamino)pyrazol-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 15978864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).