3-[[amino-(2-hydroxyphenyl)methylidene]amino]-4-bromo-N-[2-[butyl(methyl)amino]ethyl]-1H-pyrazole-5-carboxamide;2-phenylacetaldehyde

C26H33BrN6O3 — CID 142965364

IUPAC3-[[amino-(2-hydroxyphenyl)methylidene]amino]-4-bromo-N-[2-[butyl(methyl)amino]ethyl]-1H-pyrazole-5-carboxamide;2-phenylacetaldehyde
SMILESCCCCN(C)CCNC(=O)c1[nH]nc(/N=C(\N)c2ccccc2O)c1Br.O=CCc1ccccc1
InChIInChI=1S/C18H25BrN6O2.C8H8O/c1-3-4-10-25(2)11-9-21-18(27)15-14(19)17(24-23-15)22-16(20)12-7-5-6-8-13(12)26;9-7-6-8-4-2-1-3-5-8/h5-8,26H,3-4,9-11H2,1-2H3,(H,21,27)(H3,20,22,23,24);1-5,7H,6H2
InChIKeyYPTBTDLGTSUSNM-UHFFFAOYSA-N
MW557.49 g/mol
LogP3.80
Rot. Bonds11

About 3-[[amino-(2-hydroxyphenyl)methylidene]amino]-4-bromo-N-[2-[butyl(methyl)amino]ethyl]-1H-pyrazole-5-carboxamide;2-phenylacetaldehyde

3-[[amino-(2-hydroxyphenyl)methylidene]amino]-4-bromo-N-[2-[butyl(methyl)amino]ethyl]-1H-pyrazole-5-carboxamide;2-phenylacetaldehyde (PubChem CID 142965364) has the molecular formula C26H33BrN6O3 and a molecular weight of 557.49 g/mol. Its IUPAC name is 3-[[amino-(2-hydroxyphenyl)methylidene]amino]-4-bromo-N-[2-[butyl(methyl)amino]ethyl]-1H-pyrazole-5-carboxamide;2-phenylacetaldehyde.

Molecular Properties

Compound Name3-[[amino-(2-hydroxyphenyl)methylidene]amino]-4-bromo-N-[2-[butyl(methyl)amino]ethyl]-1H-pyrazole-5-carboxamide;2-phenylacetaldehyde
PubChem CID142965364
Molecular FormulaC26H33BrN6O3
Molecular Weight557.49 g/mol
Exact Mass556.18
IUPAC Name3-[[amino-(2-hydroxyphenyl)methylidene]amino]-4-bromo-N-[2-[butyl(methyl)amino]ethyl]-1H-pyrazole-5-carboxamide;2-phenylacetaldehyde
SMILESCCCCN(C)CCNC(=O)c1[nH]nc(/N=C(\N)c2ccccc2O)c1Br.O=CCc1ccccc1
InChIInChI=1S/C18H25BrN6O2.C8H8O/c1-3-4-10-25(2)11-9-21-18(27)15-14(19)17(24-23-15)22-16(20)12-7-5-6-8-13(12)26;9-7-6-8-4-2-1-3-5-8/h5-8,26H,3-4,9-11H2,1-2H3,(H,21,27)(H3,20,22,23,24);1-5,7H,6H2
InChIKeyYPTBTDLGTSUSNM-UHFFFAOYSA-N
XLogP3.80
TPSA136.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.49
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(2-hydroxyphenyl)methylidene]amino]-4-bromo-N-[2-[butyl(methyl)amino]ethyl]-1H-pyrazole-5-carboxamide;2-phenylacetaldehyde?
The IUPAC name of 3-[[amino-(2-hydroxyphenyl)methylidene]amino]-4-bromo-N-[2-[butyl(methyl)amino]ethyl]-1H-pyrazole-5-carboxamide;2-phenylacetaldehyde (CID 142965364) is 3-[[amino-(2-hydroxyphenyl)methylidene]amino]-4-bromo-N-[2-[butyl(methyl)amino]ethyl]-1H-pyrazole-5-carboxamide;2-phenylacetaldehyde.
What is the SMILES notation for 3-[[amino-(2-hydroxyphenyl)methylidene]amino]-4-bromo-N-[2-[butyl(methyl)amino]ethyl]-1H-pyrazole-5-carboxamide;2-phenylacetaldehyde?
The canonical SMILES for 3-[[amino-(2-hydroxyphenyl)methylidene]amino]-4-bromo-N-[2-[butyl(methyl)amino]ethyl]-1H-pyrazole-5-carboxamide;2-phenylacetaldehyde is CCCCN(C)CCNC(=O)c1[nH]nc(/N=C(\N)c2ccccc2O)c1Br.O=CCc1ccccc1.
What is the InChIKey of 3-[[amino-(2-hydroxyphenyl)methylidene]amino]-4-bromo-N-[2-[butyl(methyl)amino]ethyl]-1H-pyrazole-5-carboxamide;2-phenylacetaldehyde?
The InChIKey is YPTBTDLGTSUSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN6O2.C8H8O/c1-3-4-10-25(2)11-9-21-18(27)15-14(19)17(24-23-15)22-16(20)12-7-5-6-8-13(12)26;9-7-6-8-4-2-1-3-5-8/h5-8,26H,3-4,9-11H2,1-2H3,(H,21,27)(H3,20,22,23,24);1-5,7H,6H2.
What are the key properties of 3-[[amino-(2-hydroxyphenyl)methylidene]amino]-4-bromo-N-[2-[butyl(methyl)amino]ethyl]-1H-pyrazole-5-carboxamide;2-phenylacetaldehyde?
3-[[amino-(2-hydroxyphenyl)methylidene]amino]-4-bromo-N-[2-[butyl(methyl)amino]ethyl]-1H-pyrazole-5-carboxamide;2-phenylacetaldehyde has a molecular weight of 557.49 g/mol, XLogP of 3.80, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-(2-hydroxyphenyl)methylidene]amino]-4-bromo-N-[2-[butyl(methyl)amino]ethyl]-1H-pyrazole-5-carboxamide;2-phenylacetaldehyde is sourced from PubChem (CID 142965364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).