[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate

C15H14F4N4O2 — CID 19291884

IUPAC[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
SMILESCc1cc(C(F)(F)F)nn1CCC(=O)O/N=C(\N)c1ccc(F)cc1
InChIInChI=1S/C15H14F4N4O2/c1-9-8-12(15(17,18)19)21-23(9)7-6-13(24)25-22-14(20)10-2-4-11(16)5-3-10/h2-5,8H,6-7H2,1H3,(H2,20,22)
InChIKeyNEGYMWGALCSZEX-UHFFFAOYSA-N
MW358.30 g/mol
LogP2.60
Rot. Bonds5

About [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate

[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate (PubChem CID 19291884) has the molecular formula C15H14F4N4O2 and a molecular weight of 358.30 g/mol. Its IUPAC name is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate.

Molecular Properties

Compound Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
PubChem CID19291884
Molecular FormulaC15H14F4N4O2
Molecular Weight358.30 g/mol
Exact Mass358.11
IUPAC Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
SMILESCc1cc(C(F)(F)F)nn1CCC(=O)O/N=C(\N)c1ccc(F)cc1
InChIInChI=1S/C15H14F4N4O2/c1-9-8-12(15(17,18)19)21-23(9)7-6-13(24)25-22-14(20)10-2-4-11(16)5-3-10/h2-5,8H,6-7H2,1H3,(H2,20,22)
InChIKeyNEGYMWGALCSZEX-UHFFFAOYSA-N
XLogP2.60
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 52.60
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': '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 [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
The IUPAC name of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate (CID 19291884) is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate.
What is the SMILES notation for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
The canonical SMILES for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate is Cc1cc(C(F)(F)F)nn1CCC(=O)O/N=C(\N)c1ccc(F)cc1.
What is the InChIKey of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
The InChIKey is NEGYMWGALCSZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F4N4O2/c1-9-8-12(15(17,18)19)21-23(9)7-6-13(24)25-22-14(20)10-2-4-11(16)5-3-10/h2-5,8H,6-7H2,1H3,(H2,20,22).
What are the key properties of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate has a molecular weight of 358.30 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate is sourced from PubChem (CID 19291884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).