1-[(3-bromophenyl)methyl]-N-[(2-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide

C18H15BrN4O2 — CID 1268421

IUPAC1-[(3-bromophenyl)methyl]-N-[(2-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
SMILESO=C(NN=Cc1ccccc1O)c1ccn(Cc2cccc(Br)c2)n1
InChIInChI=1S/C18H15BrN4O2/c19-15-6-3-4-13(10-15)12-23-9-8-16(22-23)18(25)21-20-11-14-5-1-2-7-17(14)24/h1-11,24H,12H2,(H,21,25)
InChIKeyTVCMJAHTJGTERM-UHFFFAOYSA-N
MW399.25 g/mol
LogP3.16
Rot. Bonds5

About 1-[(3-bromophenyl)methyl]-N-[(2-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide

1-[(3-bromophenyl)methyl]-N-[(2-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide (PubChem CID 1268421) has the molecular formula C18H15BrN4O2 and a molecular weight of 399.25 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-N-[(2-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-N-[(2-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
PubChem CID1268421
Molecular FormulaC18H15BrN4O2
Molecular Weight399.25 g/mol
Exact Mass398.04
IUPAC Name1-[(3-bromophenyl)methyl]-N-[(2-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
SMILESO=C(NN=Cc1ccccc1O)c1ccn(Cc2cccc(Br)c2)n1
InChIInChI=1S/C18H15BrN4O2/c19-15-6-3-4-13(10-15)12-23-9-8-16(22-23)18(25)21-20-11-14-5-1-2-7-17(14)24/h1-11,24H,12H2,(H,21,25)
InChIKeyTVCMJAHTJGTERM-UHFFFAOYSA-N
XLogP3.16
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 1-[(3-bromophenyl)methyl]-N-[(2-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 1-[(3-bromophenyl)methyl]-N-[(2-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide (CID 1268421) is 1-[(3-bromophenyl)methyl]-N-[(2-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-N-[(2-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-N-[(2-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide is O=C(NN=Cc1ccccc1O)c1ccn(Cc2cccc(Br)c2)n1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-N-[(2-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The InChIKey is TVCMJAHTJGTERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O2/c19-15-6-3-4-13(10-15)12-23-9-8-16(22-23)18(25)21-20-11-14-5-1-2-7-17(14)24/h1-11,24H,12H2,(H,21,25).
What are the key properties of 1-[(3-bromophenyl)methyl]-N-[(2-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide?
1-[(3-bromophenyl)methyl]-N-[(2-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide has a molecular weight of 399.25 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-N-[(2-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 1268421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).