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

C17H16F4N4O2 — CID 19291885

IUPAC[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
SMILESN/C(=N\OC(=O)CCn1nc(C(F)(F)F)cc1C1CC1)c1ccc(F)cc1
InChIInChI=1S/C17H16F4N4O2/c18-12-5-3-11(4-6-12)16(22)24-27-15(26)7-8-25-13(10-1-2-10)9-14(23-25)17(19,20)21/h3-6,9-10H,1-2,7-8H2,(H2,22,24)
InChIKeyRVAFLJMSFDLNEI-UHFFFAOYSA-N
MW384.33 g/mol
LogP3.17
Rot. Bonds6

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

[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate (PubChem CID 19291885) has the molecular formula C17H16F4N4O2 and a molecular weight of 384.33 g/mol. Its IUPAC name is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate.

Molecular Properties

Compound Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
PubChem CID19291885
Molecular FormulaC17H16F4N4O2
Molecular Weight384.33 g/mol
Exact Mass384.12
IUPAC Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
SMILESN/C(=N\OC(=O)CCn1nc(C(F)(F)F)cc1C1CC1)c1ccc(F)cc1
InChIInChI=1S/C17H16F4N4O2/c18-12-5-3-11(4-6-12)16(22)24-27-15(26)7-8-25-13(10-1-2-10)9-14(23-25)17(19,20)21/h3-6,9-10H,1-2,7-8H2,(H2,22,24)
InChIKeyRVAFLJMSFDLNEI-UHFFFAOYSA-N
XLogP3.17
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 53.17
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-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
The IUPAC name of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate (CID 19291885) is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate.
What is the SMILES notation for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
The canonical SMILES for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate is N/C(=N\OC(=O)CCn1nc(C(F)(F)F)cc1C1CC1)c1ccc(F)cc1.
What is the InChIKey of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
The InChIKey is RVAFLJMSFDLNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N4O2/c18-12-5-3-11(4-6-12)16(22)24-27-15(26)7-8-25-13(10-1-2-10)9-14(23-25)17(19,20)21/h3-6,9-10H,1-2,7-8H2,(H2,22,24).
What are the key properties of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate has a molecular weight of 384.33 g/mol, XLogP of 3.17, 6 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-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate is sourced from PubChem (CID 19291885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).