[(Z)-[amino(phenyl)methylidene]amino] 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate

C17H17F3N4O2 — CID 19290048

IUPAC[(Z)-[amino(phenyl)methylidene]amino] 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
SMILESN/C(=N\OC(=O)CCn1nc(C(F)(F)F)cc1C1CC1)c1ccccc1
InChIInChI=1S/C17H17F3N4O2/c18-17(19,20)14-10-13(11-6-7-11)24(22-14)9-8-15(25)26-23-16(21)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2,(H2,21,23)
InChIKeyQLZTUQJRRDZOAR-UHFFFAOYSA-N
MW366.34 g/mol
LogP3.03
Rot. Bonds6

About [(Z)-[amino(phenyl)methylidene]amino] 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate

[(Z)-[amino(phenyl)methylidene]amino] 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate (PubChem CID 19290048) has the molecular formula C17H17F3N4O2 and a molecular weight of 366.34 g/mol. Its IUPAC name is [(Z)-[amino(phenyl)methylidene]amino] 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate.

Molecular Properties

Compound Name[(Z)-[amino(phenyl)methylidene]amino] 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
PubChem CID19290048
Molecular FormulaC17H17F3N4O2
Molecular Weight366.34 g/mol
Exact Mass366.13
IUPAC Name[(Z)-[amino(phenyl)methylidene]amino] 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
SMILESN/C(=N\OC(=O)CCn1nc(C(F)(F)F)cc1C1CC1)c1ccccc1
InChIInChI=1S/C17H17F3N4O2/c18-17(19,20)14-10-13(11-6-7-11)24(22-14)9-8-15(25)26-23-16(21)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2,(H2,21,23)
InChIKeyQLZTUQJRRDZOAR-UHFFFAOYSA-N
XLogP3.03
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.03
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(phenyl)methylidene]amino] 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
The IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate (CID 19290048) is [(Z)-[amino(phenyl)methylidene]amino] 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate.
What is the SMILES notation for [(Z)-[amino(phenyl)methylidene]amino] 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
The canonical SMILES for [(Z)-[amino(phenyl)methylidene]amino] 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate is N/C(=N\OC(=O)CCn1nc(C(F)(F)F)cc1C1CC1)c1ccccc1.
What is the InChIKey of [(Z)-[amino(phenyl)methylidene]amino] 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
The InChIKey is QLZTUQJRRDZOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2/c18-17(19,20)14-10-13(11-6-7-11)24(22-14)9-8-15(25)26-23-16(21)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2,(H2,21,23).
What are the key properties of [(Z)-[amino(phenyl)methylidene]amino] 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
[(Z)-[amino(phenyl)methylidene]amino] 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate has a molecular weight of 366.34 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(phenyl)methylidene]amino] 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate is sourced from PubChem (CID 19290048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).