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

C20H19FN4O2 — CID 19291839

IUPAC[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoate
SMILESCc1cc(C)n(Cc2cccc(C(=O)O/N=C(\N)c3ccc(F)cc3)c2)n1
InChIInChI=1S/C20H19FN4O2/c1-13-10-14(2)25(23-13)12-15-4-3-5-17(11-15)20(26)27-24-19(22)16-6-8-18(21)9-7-16/h3-11H,12H2,1-2H3,(H2,22,24)
InChIKeyKWXNYYIOEJTMOB-UHFFFAOYSA-N
MW366.40 g/mol
LogP3.16
Rot. Bonds5

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

[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoate (PubChem CID 19291839) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoate
PubChem CID19291839
Molecular FormulaC20H19FN4O2
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoate
SMILESCc1cc(C)n(Cc2cccc(C(=O)O/N=C(\N)c3ccc(F)cc3)c2)n1
InChIInChI=1S/C20H19FN4O2/c1-13-10-14(2)25(23-13)12-15-4-3-5-17(11-15)20(26)27-24-19(22)16-6-8-18(21)9-7-16/h3-11H,12H2,1-2H3,(H2,22,24)
InChIKeyKWXNYYIOEJTMOB-UHFFFAOYSA-N
XLogP3.16
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.16
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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Related Compounds

3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoic acid
CID 819613
[(E)-[amino-(2-ethyl-5-methylpyrazol-3-yl)methylidene]amino] 4-(trifluoromethyl)benzoate
CID 5703926
[[1-Amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-(trifluoromethyl)benzoate
CID 2809245
[[Amino-(4-chlorophenyl)methylidene]amino] 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate
CID 2821452
Cyto4G3
CID 5714493
Methyl 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluorobenzoate
CID 84599489
4-[5-(4-Fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]benzoic acid
CID 110160760
[(Z)-[amino-(2-ethyl-5-methylpyrazol-3-yl)methylidene]amino] 4-tert-butylbenzoate
CID 9580845
[(Z)-[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 9581179
[[Amino(phenyl)methylidene]amino] 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 2747067
N-(Benzoyloxy)-3,5-dimethyl-1H-pyrazole-1-propanimidamide
CID 9581068
[(Z)-[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-(trifluoromethyl)benzoate
CID 9583731

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoate?
The IUPAC name of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoate (CID 19291839) is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoate?
The canonical SMILES for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoate is Cc1cc(C)n(Cc2cccc(C(=O)O/N=C(\N)c3ccc(F)cc3)c2)n1.
What is the InChIKey of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoate?
The InChIKey is KWXNYYIOEJTMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2/c1-13-10-14(2)25(23-13)12-15-4-3-5-17(11-15)20(26)27-24-19(22)16-6-8-18(21)9-7-16/h3-11H,12H2,1-2H3,(H2,22,24).
What are the key properties of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoate?
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoate has a molecular weight of 366.40 g/mol, XLogP of 3.16, 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-[(3,5-dimethylpyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 19291839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).