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

C12H11BrN4O2 — CID 135459549

IUPAC4-bromo-N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCc1ccc(O)c(/C=N/NC(=O)c2[nH]ncc2Br)c1
InChIInChI=1S/C12H11BrN4O2/c1-7-2-3-10(18)8(4-7)5-14-17-12(19)11-9(13)6-15-16-11/h2-6,18H,1H3,(H,15,16)(H,17,19)/b14-5+
InChIKeyRVNCSNANHTUCQA-LHHJGKSTSA-N
MW323.15 g/mol
LogP1.95
Rot. Bonds3

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

4-bromo-N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 135459549) has the molecular formula C12H11BrN4O2 and a molecular weight of 323.15 g/mol. Its IUPAC name is 4-bromo-N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID135459549
Molecular FormulaC12H11BrN4O2
Molecular Weight323.15 g/mol
Exact Mass322.01
IUPAC Name4-bromo-N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCc1ccc(O)c(/C=N/NC(=O)c2[nH]ncc2Br)c1
InChIInChI=1S/C12H11BrN4O2/c1-7-2-3-10(18)8(4-7)5-14-17-12(19)11-9(13)6-15-16-11/h2-6,18H,1H3,(H,15,16)(H,17,19)/b14-5+
InChIKeyRVNCSNANHTUCQA-LHHJGKSTSA-N
XLogP1.95
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 51.95
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'-[(E)-(2,5-dimethoxyphenyl)methylidene]-1H-pyrazole-5-carbohydrazide
CID 6884363
4-bromanyl-N''-[(E)-(4-ethoxy-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)methyl]-1H-pyrazole-5-carbohydrazide
CID 135455079
N'-(5-tert-butyl-2-hydroxybenzylidene)-3-methyl-1H-pyrazole-5-carbohydrazide
CID 135473308
4-bromo-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylidene]-1H-pyrazole-5-carbohydrazide
CID 135517071
N'-[(Z)-(3,5-DI-Tert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1H-pyrazole-5-carbohydrazide
CID 135693595
N-[(E)-(2-hydroxy-1-naphthyl)methyleneamino]-1H-pyrazole-5-carboxamide
CID 135400494
4-Bromo-2H-pyrazole-3-carboxylic acid (2,4-dimethoxy-benzylidene)-hydrazide
CID 9564353
(E)-N'-(3-allyl-2-hydroxybenzylidene)-3-(tert-butyl)-1H-pyrazole-5-carbohydrazide
CID 135411689
(E)-N'-(2-hydroxybenzylidene)-4-methyl-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 135642333
N'-[(1E)-1-(2,5-dihydroxyphenyl)ethylidene]-1H-pyrazole-5-carbohydrazide
CID 135400306
N'-(5-bromo-2-hydroxybenzylidene)-1H-pyrazole-5-carbohydrazide
CID 135514410
N-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 177647779

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 135459549) is 4-bromo-N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is Cc1ccc(O)c(/C=N/NC(=O)c2[nH]ncc2Br)c1.
What is the InChIKey of 4-bromo-N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is RVNCSNANHTUCQA-LHHJGKSTSA-N. The full InChI is InChI=1S/C12H11BrN4O2/c1-7-2-3-10(18)8(4-7)5-14-17-12(19)11-9(13)6-15-16-11/h2-6,18H,1H3,(H,15,16)(H,17,19)/b14-5+.
What are the key properties of 4-bromo-N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
4-bromo-N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 323.15 g/mol, XLogP of 1.95, 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-hydroxy-5-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135459549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).