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

C20H18BrFN4O2 — CID 19291875

IUPAC[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate
SMILESCc1nn(Cc2cccc(C(=O)O/N=C(\N)c3ccc(F)cc3)c2)c(C)c1Br
InChIInChI=1S/C20H18BrFN4O2/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)
InChIKeyDAMHLBMZSBACMO-UHFFFAOYSA-N
MW445.29 g/mol
LogP3.93
Rot. Bonds5

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

[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate (PubChem CID 19291875) has the molecular formula C20H18BrFN4O2 and a molecular weight of 445.29 g/mol. Its IUPAC name is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate
PubChem CID19291875
Molecular FormulaC20H18BrFN4O2
Molecular Weight445.29 g/mol
Exact Mass444.06
IUPAC Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate
SMILESCc1nn(Cc2cccc(C(=O)O/N=C(\N)c3ccc(F)cc3)c2)c(C)c1Br
InChIInChI=1S/C20H18BrFN4O2/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)
InChIKeyDAMHLBMZSBACMO-UHFFFAOYSA-N
XLogP3.93
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.29
LogP ≤ 53.93
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-((4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 736757
[[Amino-(4-chlorophenyl)methylidene]amino] 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate
CID 2821452
[(Z)-[amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 9581179
methyl 3-{[3,5-bis(4-fluorophenyl)-1H-pyrazol-1-yl]methyl}benzoate
CID 19586865
(1Z)-N'-{[(3-methylphenyl)carbonyl]oxy}-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanimidamide
CID 19589727
[(E)-[1-amino-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] 3-methylbenzoate
CID 51852051
[[Amino-[3-(trifluoromethyl)phenyl]methylidene]amino] 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 2747068
methyl 3-[[3-(2-fluorophenyl)-6H-pyrrolo[3,4-c]pyrazol-2-yl]methyl]benzoate
CID 175790378
Methyl 3-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate
CID 176915050
3-[(3,5-Dimethyl-4-phenylpyrazol-1-yl)methyl]-2-fluorobenzoic acid
CID 176915052
2-Fluoro-3-[[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid
CID 176915054
Methyl 3-[[4-bromo-3-(difluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoate
CID 176915057

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate?
The IUPAC name of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate (CID 19291875) is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate?
The canonical SMILES for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate is Cc1nn(Cc2cccc(C(=O)O/N=C(\N)c3ccc(F)cc3)c2)c(C)c1Br.
What is the InChIKey of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate?
The InChIKey is DAMHLBMZSBACMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN4O2/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-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate?
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate has a molecular weight of 445.29 g/mol, XLogP of 3.93, 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-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 19291875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).