[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-chloro-1-ethylpyrazole-5-carboxylate

C13H12ClFN4O2 — CID 19290234

IUPAC[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-chloro-1-ethylpyrazole-5-carboxylate
SMILESCCn1ncc(Cl)c1C(=O)O/N=C(\N)c1ccc(F)cc1
InChIInChI=1S/C13H12ClFN4O2/c1-2-19-11(10(14)7-17-19)13(20)21-18-12(16)8-3-5-9(15)6-4-8/h3-7H,2H2,1H3,(H2,16,18)
InChIKeyUDNJQQWGHOZWNO-UHFFFAOYSA-N
MW310.72 g/mol
LogP2.17
Rot. Bonds4

About [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-chloro-1-ethylpyrazole-5-carboxylate

[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-chloro-1-ethylpyrazole-5-carboxylate (PubChem CID 19290234) has the molecular formula C13H12ClFN4O2 and a molecular weight of 310.72 g/mol. Its IUPAC name is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-chloro-1-ethylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-chloro-1-ethylpyrazole-5-carboxylate
PubChem CID19290234
Molecular FormulaC13H12ClFN4O2
Molecular Weight310.72 g/mol
Exact Mass310.06
IUPAC Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-chloro-1-ethylpyrazole-5-carboxylate
SMILESCCn1ncc(Cl)c1C(=O)O/N=C(\N)c1ccc(F)cc1
InChIInChI=1S/C13H12ClFN4O2/c1-2-19-11(10(14)7-17-19)13(20)21-18-12(16)8-3-5-9(15)6-4-8/h3-7H,2H2,1H3,(H2,16,18)
InChIKeyUDNJQQWGHOZWNO-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
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] 4-chloro-1-ethylpyrazole-5-carboxylate?
The IUPAC name of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-chloro-1-ethylpyrazole-5-carboxylate (CID 19290234) is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-chloro-1-ethylpyrazole-5-carboxylate.
What is the SMILES notation for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-chloro-1-ethylpyrazole-5-carboxylate?
The canonical SMILES for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-chloro-1-ethylpyrazole-5-carboxylate is CCn1ncc(Cl)c1C(=O)O/N=C(\N)c1ccc(F)cc1.
What is the InChIKey of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-chloro-1-ethylpyrazole-5-carboxylate?
The InChIKey is UDNJQQWGHOZWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN4O2/c1-2-19-11(10(14)7-17-19)13(20)21-18-12(16)8-3-5-9(15)6-4-8/h3-7H,2H2,1H3,(H2,16,18).
What are the key properties of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-chloro-1-ethylpyrazole-5-carboxylate?
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-chloro-1-ethylpyrazole-5-carboxylate has a molecular weight of 310.72 g/mol, XLogP of 2.17, 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] 4-chloro-1-ethylpyrazole-5-carboxylate is sourced from PubChem (CID 19290234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).