[[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylideneamino] 2-methylbenzoate

C20H15Cl2F3N4O3S — CID 54551100

IUPAC[[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylideneamino] 2-methylbenzoate
SMILESCc1ccccc1C(=O)ON=Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(C)=O
InChIInChI=1S/C20H15Cl2F3N4O3S/c1-10-5-3-4-6-12(10)19(30)32-27-9-15-17(33(2)31)18(26)29(28-15)16-13(21)7-11(8-14(16)22)20(23,24)25/h3-9H,26H2,1-2H3
InChIKeyZJZBQGAEZWVQEU-UHFFFAOYSA-N
MW519.33 g/mol
LogP5.02
Rot. Bonds5

About [[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylideneamino] 2-methylbenzoate

[[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylideneamino] 2-methylbenzoate (PubChem CID 54551100) has the molecular formula C20H15Cl2F3N4O3S and a molecular weight of 519.33 g/mol. Its IUPAC name is [[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylideneamino] 2-methylbenzoate.

Molecular Properties

Compound Name[[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylideneamino] 2-methylbenzoate
PubChem CID54551100
Molecular FormulaC20H15Cl2F3N4O3S
Molecular Weight519.33 g/mol
Exact Mass518.02
IUPAC Name[[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylideneamino] 2-methylbenzoate
SMILESCc1ccccc1C(=O)ON=Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(C)=O
InChIInChI=1S/C20H15Cl2F3N4O3S/c1-10-5-3-4-6-12(10)19(30)32-27-9-15-17(33(2)31)18(26)29(28-15)16-13(21)7-11(8-14(16)22)20(23,24)25/h3-9H,26H2,1-2H3
InChIKeyZJZBQGAEZWVQEU-UHFFFAOYSA-N
XLogP5.02
TPSA99.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.33
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylideneamino] 2-methylbenzoate?
The IUPAC name of [[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylideneamino] 2-methylbenzoate (CID 54551100) is [[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylideneamino] 2-methylbenzoate.
What is the SMILES notation for [[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylideneamino] 2-methylbenzoate?
The canonical SMILES for [[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylideneamino] 2-methylbenzoate is Cc1ccccc1C(=O)ON=Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(C)=O.
What is the InChIKey of [[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylideneamino] 2-methylbenzoate?
The InChIKey is ZJZBQGAEZWVQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F3N4O3S/c1-10-5-3-4-6-12(10)19(30)32-27-9-15-17(33(2)31)18(26)29(28-15)16-13(21)7-11(8-14(16)22)20(23,24)25/h3-9H,26H2,1-2H3.
What are the key properties of [[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylideneamino] 2-methylbenzoate?
[[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylideneamino] 2-methylbenzoate has a molecular weight of 519.33 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylideneamino] 2-methylbenzoate is sourced from PubChem (CID 54551100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).