1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfanyl)pyrazol-5-amine

C18H9Cl2F6N5S — CID 59712254

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfanyl)pyrazol-5-amine
SMILES[C-]#[N+]c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(NCc2ccccn2)c1SC(F)(F)F
InChIInChI=1S/C18H9Cl2F6N5S/c1-27-15-14(32-18(24,25)26)16(29-8-10-4-2-3-5-28-10)31(30-15)13-11(19)6-9(7-12(13)20)17(21,22)23/h2-7,29H,8H2
InChIKeyAPELPCDTLNFZII-UHFFFAOYSA-N
MW512.27 g/mol
LogP7.37
Rot. Bonds5

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfanyl)pyrazol-5-amine

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfanyl)pyrazol-5-amine (PubChem CID 59712254) has the molecular formula C18H9Cl2F6N5S and a molecular weight of 512.27 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfanyl)pyrazol-5-amine.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfanyl)pyrazol-5-amine
PubChem CID59712254
Molecular FormulaC18H9Cl2F6N5S
Molecular Weight512.27 g/mol
Exact Mass510.99
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfanyl)pyrazol-5-amine
SMILES[C-]#[N+]c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(NCc2ccccn2)c1SC(F)(F)F
InChIInChI=1S/C18H9Cl2F6N5S/c1-27-15-14(32-18(24,25)26)16(29-8-10-4-2-3-5-28-10)31(30-15)13-11(19)6-9(7-12(13)20)17(21,22)23/h2-7,29H,8H2
InChIKeyAPELPCDTLNFZII-UHFFFAOYSA-N
XLogP7.37
TPSA47.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.27
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]methyl]-2-methoxyphenol
CID 23596964
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-(pyrazin-2-ylmethylamino)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 11179818
2-chloro-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)aniline
CID 43714578
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(propoxymethylamino)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 86599993
3-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine
CID 22618473
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-hydroxy-N'-methyl-5-(methylamino)-4-(trifluoromethylsulfanyl)pyrazole-3-carboximidamide
CID 140509425
7-benzyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-4,6-dihydropyrazolo[5,4-d][1,3]oxazine
CID 177084635
5-(aminomethyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 142992261
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(pyridin-2-ylmethyl)acetamide
CID 1491777
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)pyrazole-4-carbonitrile
CID 22618469
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(isocyanomethyl)pyrazol-5-amine
CID 20717097

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfanyl)pyrazol-5-amine?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfanyl)pyrazol-5-amine (CID 59712254) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfanyl)pyrazol-5-amine.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfanyl)pyrazol-5-amine?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfanyl)pyrazol-5-amine is [C-]#[N+]c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(NCc2ccccn2)c1SC(F)(F)F.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfanyl)pyrazol-5-amine?
The InChIKey is APELPCDTLNFZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2F6N5S/c1-27-15-14(32-18(24,25)26)16(29-8-10-4-2-3-5-28-10)31(30-15)13-11(19)6-9(7-12(13)20)17(21,22)23/h2-7,29H,8H2.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfanyl)pyrazol-5-amine?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfanyl)pyrazol-5-amine has a molecular weight of 512.27 g/mol, XLogP of 7.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfanyl)pyrazol-5-amine is sourced from PubChem (CID 59712254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).