4-bromo-1-[(4-chlorophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide

C18H14BrClN4O2 — CID 1272015

IUPAC4-bromo-1-[(4-chlorophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
SMILESO=C(NN=Cc1ccc(O)cc1)c1nn(Cc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C18H14BrClN4O2/c19-16-11-24(10-13-1-5-14(20)6-2-13)23-17(16)18(26)22-21-9-12-3-7-15(25)8-4-12/h1-9,11,25H,10H2,(H,22,26)
InChIKeyPLHBVISSGQOLAW-UHFFFAOYSA-N
MW433.69 g/mol
LogP3.82
Rot. Bonds5

About 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide

4-bromo-1-[(4-chlorophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide (PubChem CID 1272015) has the molecular formula C18H14BrClN4O2 and a molecular weight of 433.69 g/mol. Its IUPAC name is 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1-[(4-chlorophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
PubChem CID1272015
Molecular FormulaC18H14BrClN4O2
Molecular Weight433.69 g/mol
Exact Mass432.00
IUPAC Name4-bromo-1-[(4-chlorophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
SMILESO=C(NN=Cc1ccc(O)cc1)c1nn(Cc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C18H14BrClN4O2/c19-16-11-24(10-13-1-5-14(20)6-2-13)23-17(16)18(26)22-21-9-12-3-7-15(25)8-4-12/h1-9,11,25H,10H2,(H,22,26)
InChIKeyPLHBVISSGQOLAW-UHFFFAOYSA-N
XLogP3.82
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.69
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide (CID 1272015) is 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide is O=C(NN=Cc1ccc(O)cc1)c1nn(Cc2ccc(Cl)cc2)cc1Br.
What is the InChIKey of 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The InChIKey is PLHBVISSGQOLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClN4O2/c19-16-11-24(10-13-1-5-14(20)6-2-13)23-17(16)18(26)22-21-9-12-3-7-15(25)8-4-12/h1-9,11,25H,10H2,(H,22,26).
What are the key properties of 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide?
4-bromo-1-[(4-chlorophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide has a molecular weight of 433.69 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(4-chlorophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 1272015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).