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

C13H12ClFN4O2 — CID 19291866

IUPAC[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(4-chloro-3-methylpyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)O/N=C(\N)c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C13H12ClFN4O2/c1-8-11(14)6-19(17-8)7-12(20)21-18-13(16)9-2-4-10(15)5-3-9/h2-6H,7H2,1H3,(H2,16,18)
InChIKeyUALSJYGKGOQNRP-UHFFFAOYSA-N
MW310.72 g/mol
LogP1.85
Rot. Bonds4

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

[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(4-chloro-3-methylpyrazol-1-yl)acetate (PubChem CID 19291866) has the molecular formula C13H12ClFN4O2 and a molecular weight of 310.72 g/mol. Its IUPAC name is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(4-chloro-3-methylpyrazol-1-yl)acetate.

Molecular Properties

Compound Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(4-chloro-3-methylpyrazol-1-yl)acetate
PubChem CID19291866
Molecular FormulaC13H12ClFN4O2
Molecular Weight310.72 g/mol
Exact Mass310.06
IUPAC Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(4-chloro-3-methylpyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)O/N=C(\N)c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C13H12ClFN4O2/c1-8-11(14)6-19(17-8)7-12(20)21-18-13(16)9-2-4-10(15)5-3-9/h2-6H,7H2,1H3,(H2,16,18)
InChIKeyUALSJYGKGOQNRP-UHFFFAOYSA-N
XLogP1.85
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.72
LogP ≤ 51.85
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-(4-chloro-3-methylpyrazol-1-yl)acetate?
The IUPAC name of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(4-chloro-3-methylpyrazol-1-yl)acetate (CID 19291866) is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(4-chloro-3-methylpyrazol-1-yl)acetate.
What is the SMILES notation for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(4-chloro-3-methylpyrazol-1-yl)acetate?
The canonical SMILES for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(4-chloro-3-methylpyrazol-1-yl)acetate is Cc1nn(CC(=O)O/N=C(\N)c2ccc(F)cc2)cc1Cl.
What is the InChIKey of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(4-chloro-3-methylpyrazol-1-yl)acetate?
The InChIKey is UALSJYGKGOQNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN4O2/c1-8-11(14)6-19(17-8)7-12(20)21-18-13(16)9-2-4-10(15)5-3-9/h2-6H,7H2,1H3,(H2,16,18).
What are the key properties of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(4-chloro-3-methylpyrazol-1-yl)acetate?
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(4-chloro-3-methylpyrazol-1-yl)acetate has a molecular weight of 310.72 g/mol, XLogP of 1.85, 4 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-(4-chloro-3-methylpyrazol-1-yl)acetate is sourced from PubChem (CID 19291866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).