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

C11H9BrN4O2 — CID 135514410

IUPACN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1cc(Br)ccc1O)c1ccn[nH]1
InChIInChI=1S/C11H9BrN4O2/c12-8-1-2-10(17)7(5-8)6-14-16-11(18)9-3-4-13-15-9/h1-6,17H,(H,13,15)(H,16,18)/b14-6+
InChIKeyYHKIZUGNSFLZRL-MKMNVTDBSA-N
MW309.12 g/mol
LogP1.64
Rot. Bonds3

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

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 135514410) has the molecular formula C11H9BrN4O2 and a molecular weight of 309.12 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID135514410
Molecular FormulaC11H9BrN4O2
Molecular Weight309.12 g/mol
Exact Mass307.99
IUPAC NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1cc(Br)ccc1O)c1ccn[nH]1
InChIInChI=1S/C11H9BrN4O2/c12-8-1-2-10(17)7(5-8)6-14-16-11(18)9-3-4-13-15-9/h1-6,17H,(H,13,15)(H,16,18)/b14-6+
InChIKeyYHKIZUGNSFLZRL-MKMNVTDBSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 135514410) is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is O=C(N/N=C/c1cc(Br)ccc1O)c1ccn[nH]1.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is YHKIZUGNSFLZRL-MKMNVTDBSA-N. The full InChI is InChI=1S/C11H9BrN4O2/c12-8-1-2-10(17)7(5-8)6-14-16-11(18)9-3-4-13-15-9/h1-6,17H,(H,13,15)(H,16,18)/b14-6+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
N-[(E)-(5-bromo-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 N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135514410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).