1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfanyl)-3-methanimidoylpyrazol-5-amine

C13H9Cl2F5N4S — CID 143713681

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfanyl)-3-methanimidoylpyrazol-5-amine
SMILES[H]/N=C/c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1SC(C)(F)F
InChIInChI=1S/C13H9Cl2F5N4S/c1-12(16,17)25-10-8(4-21)23-24(11(10)22)9-6(14)2-5(3-7(9)15)13(18,19)20/h2-4,21H,22H2,1H3/b21-4+
InChIKeyWMKDMDYQBOBHRQ-IPBDZQFASA-N
MW419.21 g/mol
LogP5.48
Rot. Bonds4

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfanyl)-3-methanimidoylpyrazol-5-amine

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfanyl)-3-methanimidoylpyrazol-5-amine (PubChem CID 143713681) has the molecular formula C13H9Cl2F5N4S and a molecular weight of 419.21 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfanyl)-3-methanimidoylpyrazol-5-amine.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfanyl)-3-methanimidoylpyrazol-5-amine
PubChem CID143713681
Molecular FormulaC13H9Cl2F5N4S
Molecular Weight419.21 g/mol
Exact Mass417.98
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfanyl)-3-methanimidoylpyrazol-5-amine
SMILES[H]/N=C/c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1SC(C)(F)F
InChIInChI=1S/C13H9Cl2F5N4S/c1-12(16,17)25-10-8(4-21)23-24(11(10)22)9-6(14)2-5(3-7(9)15)13(18,19)20/h2-4,21H,22H2,1H3/b21-4+
InChIKeyWMKDMDYQBOBHRQ-IPBDZQFASA-N
XLogP5.48
TPSA67.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.21
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfanyl)-3-methanimidoylpyrazol-5-amine?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfanyl)-3-methanimidoylpyrazol-5-amine (CID 143713681) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfanyl)-3-methanimidoylpyrazol-5-amine.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfanyl)-3-methanimidoylpyrazol-5-amine?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfanyl)-3-methanimidoylpyrazol-5-amine is [H]/N=C/c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1SC(C)(F)F.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfanyl)-3-methanimidoylpyrazol-5-amine?
The InChIKey is WMKDMDYQBOBHRQ-IPBDZQFASA-N. The full InChI is InChI=1S/C13H9Cl2F5N4S/c1-12(16,17)25-10-8(4-21)23-24(11(10)22)9-6(14)2-5(3-7(9)15)13(18,19)20/h2-4,21H,22H2,1H3/b21-4+.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfanyl)-3-methanimidoylpyrazol-5-amine?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfanyl)-3-methanimidoylpyrazol-5-amine has a molecular weight of 419.21 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,1-difluoroethylsulfanyl)-3-methanimidoylpyrazol-5-amine is sourced from PubChem (CID 143713681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).