[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate

C14H13F3N4O2 — CID 19291894

IUPAC[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate
SMILESCc1cc(C(F)F)nn1CC(=O)O/N=C(\N)c1ccc(F)cc1
InChIInChI=1S/C14H13F3N4O2/c1-8-6-11(13(16)17)19-21(8)7-12(22)23-20-14(18)9-2-4-10(15)5-3-9/h2-6,13H,7H2,1H3,(H2,18,20)
InChIKeyYNELPNYKPVECIM-UHFFFAOYSA-N
MW326.28 g/mol
LogP2.13
Rot. Bonds5

About [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate

[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate (PubChem CID 19291894) has the molecular formula C14H13F3N4O2 and a molecular weight of 326.28 g/mol. Its IUPAC name is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate.

Molecular Properties

Compound Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate
PubChem CID19291894
Molecular FormulaC14H13F3N4O2
Molecular Weight326.28 g/mol
Exact Mass326.10
IUPAC Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate
SMILESCc1cc(C(F)F)nn1CC(=O)O/N=C(\N)c1ccc(F)cc1
InChIInChI=1S/C14H13F3N4O2/c1-8-6-11(13(16)17)19-21(8)7-12(22)23-20-14(18)9-2-4-10(15)5-3-9/h2-6,13H,7H2,1H3,(H2,18,20)
InChIKeyYNELPNYKPVECIM-UHFFFAOYSA-N
XLogP2.13
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 52.13
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] 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate?
The IUPAC name of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate (CID 19291894) is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate.
What is the SMILES notation for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate?
The canonical SMILES for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate is Cc1cc(C(F)F)nn1CC(=O)O/N=C(\N)c1ccc(F)cc1.
What is the InChIKey of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate?
The InChIKey is YNELPNYKPVECIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O2/c1-8-6-11(13(16)17)19-21(8)7-12(22)23-20-14(18)9-2-4-10(15)5-3-9/h2-6,13H,7H2,1H3,(H2,18,20).
What are the key properties of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate?
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate has a molecular weight of 326.28 g/mol, XLogP of 2.13, 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] 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate is sourced from PubChem (CID 19291894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).