[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate

C16H11ClF6N4O2 — CID 2780341

IUPAC[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate
SMILESCn1nc(C(F)(F)F)c(C=CC(=O)ON=C(N)c2ccc(C(F)(F)F)cc2)c1Cl
InChIInChI=1S/C16H11ClF6N4O2/c1-27-13(17)10(12(25-27)16(21,22)23)6-7-11(28)29-26-14(24)8-2-4-9(5-3-8)15(18,19)20/h2-7H,1H3,(H2,24,26)
InChIKeyJHULUJQILFDOCR-UHFFFAOYSA-N
MW440.73 g/mol
LogP3.99
Rot. Bonds4

About [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate

[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate (PubChem CID 2780341) has the molecular formula C16H11ClF6N4O2 and a molecular weight of 440.73 g/mol. Its IUPAC name is [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate
PubChem CID2780341
Molecular FormulaC16H11ClF6N4O2
Molecular Weight440.73 g/mol
Exact Mass440.05
IUPAC Name[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate
SMILESCn1nc(C(F)(F)F)c(C=CC(=O)ON=C(N)c2ccc(C(F)(F)F)cc2)c1Cl
InChIInChI=1S/C16H11ClF6N4O2/c1-27-13(17)10(12(25-27)16(21,22)23)6-7-11(28)29-26-14(24)8-2-4-9(5-3-8)15(18,19)20/h2-7H,1H3,(H2,24,26)
InChIKeyJHULUJQILFDOCR-UHFFFAOYSA-N
XLogP3.99
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.73
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate?
The IUPAC name of [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate (CID 2780341) is [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate is Cn1nc(C(F)(F)F)c(C=CC(=O)ON=C(N)c2ccc(C(F)(F)F)cc2)c1Cl.
What is the InChIKey of [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate?
The InChIKey is JHULUJQILFDOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF6N4O2/c1-27-13(17)10(12(25-27)16(21,22)23)6-7-11(28)29-26-14(24)8-2-4-9(5-3-8)15(18,19)20/h2-7H,1H3,(H2,24,26).
What are the key properties of [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate?
[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate has a molecular weight of 440.73 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 2780341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).