[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate

C20H18ClFN4O2 — CID 19291949

IUPAC[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate
SMILESCc1nn(Cc2cccc(C(=O)O/N=C(\N)c3ccc(F)cc3)c2)c(C)c1Cl
InChIInChI=1S/C20H18ClFN4O2/c1-12-18(21)13(2)26(24-12)11-14-4-3-5-16(10-14)20(27)28-25-19(23)15-6-8-17(22)9-7-15/h3-10H,11H2,1-2H3,(H2,23,25)
InChIKeyBNBIANSKPKRVTM-UHFFFAOYSA-N
MW400.84 g/mol
LogP3.82
Rot. Bonds5

About [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate

[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate (PubChem CID 19291949) has the molecular formula C20H18ClFN4O2 and a molecular weight of 400.84 g/mol. Its IUPAC name is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate
PubChem CID19291949
Molecular FormulaC20H18ClFN4O2
Molecular Weight400.84 g/mol
Exact Mass400.11
IUPAC Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate
SMILESCc1nn(Cc2cccc(C(=O)O/N=C(\N)c3ccc(F)cc3)c2)c(C)c1Cl
InChIInChI=1S/C20H18ClFN4O2/c1-12-18(21)13(2)26(24-12)11-14-4-3-5-16(10-14)20(27)28-25-19(23)15-6-8-17(22)9-7-15/h3-10H,11H2,1-2H3,(H2,23,25)
InChIKeyBNBIANSKPKRVTM-UHFFFAOYSA-N
XLogP3.82
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 53.82
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-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate?
The IUPAC name of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate (CID 19291949) is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate?
The canonical SMILES for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate is Cc1nn(Cc2cccc(C(=O)O/N=C(\N)c3ccc(F)cc3)c2)c(C)c1Cl.
What is the InChIKey of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate?
The InChIKey is BNBIANSKPKRVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O2/c1-12-18(21)13(2)26(24-12)11-14-4-3-5-16(10-14)20(27)28-25-19(23)15-6-8-17(22)9-7-15/h3-10H,11H2,1-2H3,(H2,23,25).
What are the key properties of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate?
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate has a molecular weight of 400.84 g/mol, XLogP of 3.82, 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] 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 19291949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).