1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(fluoromethylsulfanyl)-5-(pyridin-2-ylmethylamino)pyrazole-3-carbonitrile

C18H11Cl2F4N5S — CID 89272603

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(fluoromethylsulfanyl)-5-(pyridin-2-ylmethylamino)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(NCc2ccccn2)c1SCF
InChIInChI=1S/C18H11Cl2F4N5S/c19-12-5-10(18(22,23)24)6-13(20)15(12)29-17(16(30-9-21)14(7-25)28-29)27-8-11-3-1-2-4-26-11/h1-6,27H,8-9H2
InChIKeyBANXECQMUMTYDO-UHFFFAOYSA-N
MW476.29 g/mol
LogP6.10
Rot. Bonds6

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(fluoromethylsulfanyl)-5-(pyridin-2-ylmethylamino)pyrazole-3-carbonitrile

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(fluoromethylsulfanyl)-5-(pyridin-2-ylmethylamino)pyrazole-3-carbonitrile (PubChem CID 89272603) has the molecular formula C18H11Cl2F4N5S and a molecular weight of 476.29 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(fluoromethylsulfanyl)-5-(pyridin-2-ylmethylamino)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(fluoromethylsulfanyl)-5-(pyridin-2-ylmethylamino)pyrazole-3-carbonitrile
PubChem CID89272603
Molecular FormulaC18H11Cl2F4N5S
Molecular Weight476.29 g/mol
Exact Mass475.00
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(fluoromethylsulfanyl)-5-(pyridin-2-ylmethylamino)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(NCc2ccccn2)c1SCF
InChIInChI=1S/C18H11Cl2F4N5S/c19-12-5-10(18(22,23)24)6-13(20)15(12)29-17(16(30-9-21)14(7-25)28-29)27-8-11-3-1-2-4-26-11/h1-6,27H,8-9H2
InChIKeyBANXECQMUMTYDO-UHFFFAOYSA-N
XLogP6.10
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.29
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(fluoromethylsulfanyl)-5-(pyridin-2-ylmethylamino)pyrazole-3-carbonitrile?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(fluoromethylsulfanyl)-5-(pyridin-2-ylmethylamino)pyrazole-3-carbonitrile (CID 89272603) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(fluoromethylsulfanyl)-5-(pyridin-2-ylmethylamino)pyrazole-3-carbonitrile.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(fluoromethylsulfanyl)-5-(pyridin-2-ylmethylamino)pyrazole-3-carbonitrile?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(fluoromethylsulfanyl)-5-(pyridin-2-ylmethylamino)pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(NCc2ccccn2)c1SCF.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(fluoromethylsulfanyl)-5-(pyridin-2-ylmethylamino)pyrazole-3-carbonitrile?
The InChIKey is BANXECQMUMTYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2F4N5S/c19-12-5-10(18(22,23)24)6-13(20)15(12)29-17(16(30-9-21)14(7-25)28-29)27-8-11-3-1-2-4-26-11/h1-6,27H,8-9H2.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(fluoromethylsulfanyl)-5-(pyridin-2-ylmethylamino)pyrazole-3-carbonitrile?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(fluoromethylsulfanyl)-5-(pyridin-2-ylmethylamino)pyrazole-3-carbonitrile has a molecular weight of 476.29 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(fluoromethylsulfanyl)-5-(pyridin-2-ylmethylamino)pyrazole-3-carbonitrile is sourced from PubChem (CID 89272603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).