4-bromo-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

C11H9BrN4O2 — CID 135442983

IUPAC4-bromo-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1ccccc1O)c1[nH]ncc1Br
InChIInChI=1S/C11H9BrN4O2/c12-8-6-14-15-10(8)11(18)16-13-5-7-3-1-2-4-9(7)17/h1-6,17H,(H,14,15)(H,16,18)/b13-5+
InChIKeyYMJZMMFUAJQDMM-WLRTZDKTSA-N
MW309.12 g/mol
LogP1.64
Rot. Bonds3

About 4-bromo-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

4-bromo-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 135442983) has the molecular formula C11H9BrN4O2 and a molecular weight of 309.12 g/mol. Its IUPAC name is 4-bromo-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID135442983
Molecular FormulaC11H9BrN4O2
Molecular Weight309.12 g/mol
Exact Mass307.99
IUPAC Name4-bromo-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1ccccc1O)c1[nH]ncc1Br
InChIInChI=1S/C11H9BrN4O2/c12-8-6-14-15-10(8)11(18)16-13-5-7-3-1-2-4-9(7)17/h1-6,17H,(H,14,15)(H,16,18)/b13-5+
InChIKeyYMJZMMFUAJQDMM-WLRTZDKTSA-N
XLogP1.64
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

4-bromo-N-[(2-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 3092710
4-bromo-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135514316
4-bromo-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 600326
4-bromo-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5445386
4-bromo-N-[[4-(dimethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide
CID 835569
4,5-dibromo-N-[(2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 152771822
4-bromo-N-[(Z)-(3-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5411707
4-bromo-2-hydroxy-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 135511246
3-amino-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide
CID 136713291
5-tert-butyl-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 135909108
N-[(2-hydroxyphenyl)methylideneamino]-6-oxo-1H-pyrimidine-5-carboxamide
CID 3641500
3,5-dihydroxy-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 135708473

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 135442983) is 4-bromo-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is O=C(N/N=C/c1ccccc1O)c1[nH]ncc1Br.
What is the InChIKey of 4-bromo-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is YMJZMMFUAJQDMM-WLRTZDKTSA-N. The full InChI is InChI=1S/C11H9BrN4O2/c12-8-6-14-15-10(8)11(18)16-13-5-7-3-1-2-4-9(7)17/h1-6,17H,(H,14,15)(H,16,18)/b13-5+.
What are the key properties of 4-bromo-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
4-bromo-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 309.12 g/mol, XLogP of 1.64, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135442983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).