[(E)-[1-methyl-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]amino] 2,4-dichlorobenzoate

C12H6Cl2F3N3O3 — CID 6050133

IUPAC[(E)-[1-methyl-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]amino] 2,4-dichlorobenzoate
SMILESCN1N=C(C(F)(F)F)/C(=N\OC(=O)c2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C12H6Cl2F3N3O3/c1-20-10(21)8(9(18-20)12(15,16)17)19-23-11(22)6-3-2-5(13)4-7(6)14/h2-4H,1H3/b19-8+
InChIKeyKGBKVVNHUVFUHA-UFWORHAWSA-N
MW368.10 g/mol
LogP2.90
Rot. Bonds2

About [(E)-[1-methyl-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]amino] 2,4-dichlorobenzoate

[(E)-[1-methyl-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]amino] 2,4-dichlorobenzoate (PubChem CID 6050133) has the molecular formula C12H6Cl2F3N3O3 and a molecular weight of 368.10 g/mol. Its IUPAC name is [(E)-[1-methyl-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]amino] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[(E)-[1-methyl-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]amino] 2,4-dichlorobenzoate
PubChem CID6050133
Molecular FormulaC12H6Cl2F3N3O3
Molecular Weight368.10 g/mol
Exact Mass366.97
IUPAC Name[(E)-[1-methyl-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]amino] 2,4-dichlorobenzoate
SMILESCN1N=C(C(F)(F)F)/C(=N\OC(=O)c2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C12H6Cl2F3N3O3/c1-20-10(21)8(9(18-20)12(15,16)17)19-23-11(22)6-3-2-5(13)4-7(6)14/h2-4H,1H3/b19-8+
InChIKeyKGBKVVNHUVFUHA-UFWORHAWSA-N
XLogP2.90
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.10
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'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)-[1-methyl-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]amino] 2,4-dichlorobenzoate?
The IUPAC name of [(E)-[1-methyl-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]amino] 2,4-dichlorobenzoate (CID 6050133) is [(E)-[1-methyl-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]amino] 2,4-dichlorobenzoate.
What is the SMILES notation for [(E)-[1-methyl-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]amino] 2,4-dichlorobenzoate?
The canonical SMILES for [(E)-[1-methyl-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]amino] 2,4-dichlorobenzoate is CN1N=C(C(F)(F)F)/C(=N\OC(=O)c2ccc(Cl)cc2Cl)C1=O.
What is the InChIKey of [(E)-[1-methyl-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]amino] 2,4-dichlorobenzoate?
The InChIKey is KGBKVVNHUVFUHA-UFWORHAWSA-N. The full InChI is InChI=1S/C12H6Cl2F3N3O3/c1-20-10(21)8(9(18-20)12(15,16)17)19-23-11(22)6-3-2-5(13)4-7(6)14/h2-4H,1H3/b19-8+.
What are the key properties of [(E)-[1-methyl-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]amino] 2,4-dichlorobenzoate?
[(E)-[1-methyl-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]amino] 2,4-dichlorobenzoate has a molecular weight of 368.10 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-methyl-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]amino] 2,4-dichlorobenzoate is sourced from PubChem (CID 6050133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).