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

C14H14F2N4O2 — CID 19290057

IUPAC[(Z)-[amino(phenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate
SMILESCc1cc(C(F)F)nn1CC(=O)O/N=C(\N)c1ccccc1
InChIInChI=1S/C14H14F2N4O2/c1-9-7-11(13(15)16)18-20(9)8-12(21)22-19-14(17)10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H2,17,19)
InChIKeyGPYLQMSWGALZFK-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.99
Rot. Bonds5

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

[(Z)-[amino(phenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate (PubChem CID 19290057) has the molecular formula C14H14F2N4O2 and a molecular weight of 308.29 g/mol. Its IUPAC name is [(Z)-[amino(phenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate.

Molecular Properties

Compound Name[(Z)-[amino(phenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate
PubChem CID19290057
Molecular FormulaC14H14F2N4O2
Molecular Weight308.29 g/mol
Exact Mass308.11
IUPAC Name[(Z)-[amino(phenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate
SMILESCc1cc(C(F)F)nn1CC(=O)O/N=C(\N)c1ccccc1
InChIInChI=1S/C14H14F2N4O2/c1-9-7-11(13(15)16)18-20(9)8-12(21)22-19-14(17)10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H2,17,19)
InChIKeyGPYLQMSWGALZFK-UHFFFAOYSA-N
XLogP1.99
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.99
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': '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] 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate?
The IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate (CID 19290057) is [(Z)-[amino(phenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate.
What is the SMILES notation for [(Z)-[amino(phenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate?
The canonical SMILES for [(Z)-[amino(phenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate is Cc1cc(C(F)F)nn1CC(=O)O/N=C(\N)c1ccccc1.
What is the InChIKey of [(Z)-[amino(phenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate?
The InChIKey is GPYLQMSWGALZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N4O2/c1-9-7-11(13(15)16)18-20(9)8-12(21)22-19-14(17)10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H2,17,19).
What are the key properties of [(Z)-[amino(phenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate?
[(Z)-[amino(phenyl)methylidene]amino] 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate has a molecular weight of 308.29 g/mol, XLogP of 1.99, 5 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] 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetate is sourced from PubChem (CID 19290057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).