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

C17H12Cl2F4N6S — CID 143781301

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(1,2-dihydropyrazin-2-ylmethylamino)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(NCC2C=NC=CN2)c1SCF
InChIInChI=1S/C17H12Cl2F4N6S/c18-11-3-9(17(21,22)23)4-12(19)14(11)29-16(15(30-8-20)13(5-24)28-29)27-7-10-6-25-1-2-26-10/h1-4,6,10,26-27H,7-8H2
InChIKeyYPRKJTZMDGFSKR-UHFFFAOYSA-N
MW479.29 g/mol
LogP5.01
Rot. Bonds6

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

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(1,2-dihydropyrazin-2-ylmethylamino)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile (PubChem CID 143781301) has the molecular formula C17H12Cl2F4N6S and a molecular weight of 479.29 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(1,2-dihydropyrazin-2-ylmethylamino)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(1,2-dihydropyrazin-2-ylmethylamino)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile
PubChem CID143781301
Molecular FormulaC17H12Cl2F4N6S
Molecular Weight479.29 g/mol
Exact Mass478.02
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(1,2-dihydropyrazin-2-ylmethylamino)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(NCC2C=NC=CN2)c1SCF
InChIInChI=1S/C17H12Cl2F4N6S/c18-11-3-9(17(21,22)23)4-12(19)14(11)29-16(15(30-8-20)13(5-24)28-29)27-7-10-6-25-1-2-26-10/h1-4,6,10,26-27H,7-8H2
InChIKeyYPRKJTZMDGFSKR-UHFFFAOYSA-N
XLogP5.01
TPSA78.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.29
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(fluoromethylsulfanyl)-5-(pyridin-2-ylmethylamino)pyrazole-3-carbonitrile
CID 89272603
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(difluoromethyl)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 118070164
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(pyrazin-2-ylmethylamino)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 11179818
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(propoxymethylamino)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 86599993
5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile
CID 18005413
5-(aminomethyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 142992261
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-4-nitropyrazole-3-carbonitrile
CID 68515521
1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-[dichloro(fluoro)methyl]sulfanyl-5-(fluoromethyl)pyrazole-3-carbonitrile
CID 87443765
ethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]carbamate
CID 22618619
methyl 1-[3-cyano-5-(cyclopropylmethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate
CID 67148567
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(2-methylsulfanylethylamino)-4-methylsulfinylpyrazole-3-carbonitrile
CID 18005444
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)sulfanylpyrazole-3-carbonitrile
CID 66552450

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(1,2-dihydropyrazin-2-ylmethylamino)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(1,2-dihydropyrazin-2-ylmethylamino)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile (CID 143781301) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(1,2-dihydropyrazin-2-ylmethylamino)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(1,2-dihydropyrazin-2-ylmethylamino)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(1,2-dihydropyrazin-2-ylmethylamino)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(NCC2C=NC=CN2)c1SCF.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(1,2-dihydropyrazin-2-ylmethylamino)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile?
The InChIKey is YPRKJTZMDGFSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F4N6S/c18-11-3-9(17(21,22)23)4-12(19)14(11)29-16(15(30-8-20)13(5-24)28-29)27-7-10-6-25-1-2-26-10/h1-4,6,10,26-27H,7-8H2.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(1,2-dihydropyrazin-2-ylmethylamino)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(1,2-dihydropyrazin-2-ylmethylamino)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile has a molecular weight of 479.29 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(1,2-dihydropyrazin-2-ylmethylamino)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 143781301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).