4-bromo-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

C14H13BrN4O2 — CID 600326

IUPAC4-bromo-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESC=CCc1cccc(C=NNC(=O)c2[nH]ncc2Br)c1O
InChIInChI=1S/C14H13BrN4O2/c1-2-4-9-5-3-6-10(13(9)20)7-16-19-14(21)12-11(15)8-17-18-12/h2-3,5-8,20H,1,4H2,(H,17,18)(H,19,21)
InChIKeyUBFHZSUMYPVISI-UHFFFAOYSA-N
MW349.19 g/mol
LogP2.37
Rot. Bonds5

About 4-bromo-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

4-bromo-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 600326) has the molecular formula C14H13BrN4O2 and a molecular weight of 349.19 g/mol. Its IUPAC name is 4-bromo-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID600326
Molecular FormulaC14H13BrN4O2
Molecular Weight349.19 g/mol
Exact Mass348.02
IUPAC Name4-bromo-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESC=CCc1cccc(C=NNC(=O)c2[nH]ncc2Br)c1O
InChIInChI=1S/C14H13BrN4O2/c1-2-4-9-5-3-6-10(13(9)20)7-16-19-14(21)12-11(15)8-17-18-12/h2-3,5-8,20H,1,4H2,(H,17,18)(H,19,21)
InChIKeyUBFHZSUMYPVISI-UHFFFAOYSA-N
XLogP2.37
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 52.37
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135514316
4-bromo-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135442983
3,5-dibromo-2-hydroxy-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
CID 2180490
N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1-methylpyrazole-3-carboxamide
CID 136742612
2-hydroxy-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
CID 135715804
5-bromo-2-hydroxy-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
CID 1120113
N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]naphthalene-1-carboxamide
CID 136663063
N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-methoxybenzamide
CID 5056113
N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-methoxybenzamide
CID 135472749
4-bromo-N-[(2-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 3092710
3-(2,4-dichlorophenyl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135635871
5-(1-adamantyl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 135457635

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 600326) is 4-bromo-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is C=CCc1cccc(C=NNC(=O)c2[nH]ncc2Br)c1O.
What is the InChIKey of 4-bromo-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is UBFHZSUMYPVISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O2/c1-2-4-9-5-3-6-10(13(9)20)7-16-19-14(21)12-11(15)8-17-18-12/h2-3,5-8,20H,1,4H2,(H,17,18)(H,19,21).
What are the key properties of 4-bromo-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
4-bromo-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 349.19 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 600326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).