[(E)-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate

C14H11Cl2F3N4O3S — CID 18005466

IUPAC[(E)-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate
SMILESCOC(=O)O/N=C/c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1SC
InChIInChI=1S/C14H11Cl2F3N4O3S/c1-25-13(24)26-21-5-9-11(27-2)12(20)23(22-9)10-7(15)3-6(4-8(10)16)14(17,18)19/h3-5H,20H2,1-2H3/b21-5+
InChIKeyMFJWNEPHTYWSPJ-IGCPIRJNSA-N
MW443.23 g/mol
LogP4.62
Rot. Bonds4

About [(E)-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate

[(E)-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate (PubChem CID 18005466) has the molecular formula C14H11Cl2F3N4O3S and a molecular weight of 443.23 g/mol. Its IUPAC name is [(E)-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate.

Molecular Properties

Compound Name[(E)-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate
PubChem CID18005466
Molecular FormulaC14H11Cl2F3N4O3S
Molecular Weight443.23 g/mol
Exact Mass441.99
IUPAC Name[(E)-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate
SMILESCOC(=O)O/N=C/c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1SC
InChIInChI=1S/C14H11Cl2F3N4O3S/c1-25-13(24)26-21-5-9-11(27-2)12(20)23(22-9)10-7(15)3-6(4-8(10)16)14(17,18)19/h3-5H,20H2,1-2H3/b21-5+
InChIKeyMFJWNEPHTYWSPJ-IGCPIRJNSA-N
XLogP4.62
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.23
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate?
The IUPAC name of [(E)-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate (CID 18005466) is [(E)-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate.
What is the SMILES notation for [(E)-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate?
The canonical SMILES for [(E)-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate is COC(=O)O/N=C/c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1SC.
What is the InChIKey of [(E)-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate?
The InChIKey is MFJWNEPHTYWSPJ-IGCPIRJNSA-N. The full InChI is InChI=1S/C14H11Cl2F3N4O3S/c1-25-13(24)26-21-5-9-11(27-2)12(20)23(22-9)10-7(15)3-6(4-8(10)16)14(17,18)19/h3-5H,20H2,1-2H3/b21-5+.
What are the key properties of [(E)-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate?
[(E)-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate has a molecular weight of 443.23 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazol-3-yl]methylideneamino] methyl carbonate is sourced from PubChem (CID 18005466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).