(4S)-N-[(Z)-(3-bromophenyl)methylideneamino]-5-oxo-1,4-dihydropyrazole-4-carboxamide

C11H9BrN4O2 — CID 98155129

IUPAC(4S)-N-[(Z)-(3-bromophenyl)methylideneamino]-5-oxo-1,4-dihydropyrazole-4-carboxamide
SMILESO=C1NN=C[C@@H]1C(=O)N/N=C\c1cccc(Br)c1
InChIInChI=1S/C11H9BrN4O2/c12-8-3-1-2-7(4-8)5-13-15-10(17)9-6-14-16-11(9)18/h1-6,9H,(H,15,17)(H,16,18)/b13-5-/t9-/m1/s1
InChIKeyMGONRWISFVTKET-SRCKSBHPSA-N
MW309.12 g/mol
LogP0.63
Rot. Bonds3

About (4S)-N-[(Z)-(3-bromophenyl)methylideneamino]-5-oxo-1,4-dihydropyrazole-4-carboxamide

(4S)-N-[(Z)-(3-bromophenyl)methylideneamino]-5-oxo-1,4-dihydropyrazole-4-carboxamide (PubChem CID 98155129) has the molecular formula C11H9BrN4O2 and a molecular weight of 309.12 g/mol. Its IUPAC name is (4S)-N-[(Z)-(3-bromophenyl)methylideneamino]-5-oxo-1,4-dihydropyrazole-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(Z)-(3-bromophenyl)methylideneamino]-5-oxo-1,4-dihydropyrazole-4-carboxamide
PubChem CID98155129
Molecular FormulaC11H9BrN4O2
Molecular Weight309.12 g/mol
Exact Mass307.99
IUPAC Name(4S)-N-[(Z)-(3-bromophenyl)methylideneamino]-5-oxo-1,4-dihydropyrazole-4-carboxamide
SMILESO=C1NN=C[C@@H]1C(=O)N/N=C\c1cccc(Br)c1
InChIInChI=1S/C11H9BrN4O2/c12-8-3-1-2-7(4-8)5-13-15-10(17)9-6-14-16-11(9)18/h1-6,9H,(H,15,17)(H,16,18)/b13-5-/t9-/m1/s1
InChIKeyMGONRWISFVTKET-SRCKSBHPSA-N
XLogP0.63
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

N-[(Z)-(3-bromophenyl)methylideneamino]cyclopropanecarboxamide
CID 5414194
N-[(2-hydroxyphenyl)methylideneamino]-5-oxo-1,4-dihydropyrazole-4-carboxamide
CID 3489398
N,N'-bis[(E)-(3-bromophenyl)methylideneamino]propanediamide
CID 6894427
N-[(Z)-(3-bromophenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
CID 5405345
N,N'-bis[(3-bromophenyl)methylideneamino]butanediamide
CID 3105341
N-[(E)-(3-bromophenyl)methylideneamino]-2-hydroxyacetamide
CID 5334797
trans-(1R,2R)-N-[(3-bromophenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
CID 129440790
N-[(Z)-(3-bromophenyl)methylideneamino]-1-(2-chlorobenzoyl)piperidine-4-carboxamide
CID 126012715
[(E)-(3-bromophenyl)methylideneamino]thiourea
CID 7695054
4-amino-N-[(E)-(3-bromophenyl)methylideneamino]benzamide
CID 42995119
N-[(3-bromophenyl)methylideneamino]-3-hydroxybenzamide
CID 2695972
3-bromo-N-[(3-iodophenyl)methylideneamino]-6-oxocyclohexa-2,4-diene-1-carboxamide
CID 91540017

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(Z)-(3-bromophenyl)methylideneamino]-5-oxo-1,4-dihydropyrazole-4-carboxamide?
The IUPAC name of (4S)-N-[(Z)-(3-bromophenyl)methylideneamino]-5-oxo-1,4-dihydropyrazole-4-carboxamide (CID 98155129) is (4S)-N-[(Z)-(3-bromophenyl)methylideneamino]-5-oxo-1,4-dihydropyrazole-4-carboxamide.
What is the SMILES notation for (4S)-N-[(Z)-(3-bromophenyl)methylideneamino]-5-oxo-1,4-dihydropyrazole-4-carboxamide?
The canonical SMILES for (4S)-N-[(Z)-(3-bromophenyl)methylideneamino]-5-oxo-1,4-dihydropyrazole-4-carboxamide is O=C1NN=C[C@@H]1C(=O)N/N=C\c1cccc(Br)c1.
What is the InChIKey of (4S)-N-[(Z)-(3-bromophenyl)methylideneamino]-5-oxo-1,4-dihydropyrazole-4-carboxamide?
The InChIKey is MGONRWISFVTKET-SRCKSBHPSA-N. The full InChI is InChI=1S/C11H9BrN4O2/c12-8-3-1-2-7(4-8)5-13-15-10(17)9-6-14-16-11(9)18/h1-6,9H,(H,15,17)(H,16,18)/b13-5-/t9-/m1/s1.
What are the key properties of (4S)-N-[(Z)-(3-bromophenyl)methylideneamino]-5-oxo-1,4-dihydropyrazole-4-carboxamide?
(4S)-N-[(Z)-(3-bromophenyl)methylideneamino]-5-oxo-1,4-dihydropyrazole-4-carboxamide has a molecular weight of 309.12 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(Z)-(3-bromophenyl)methylideneamino]-5-oxo-1,4-dihydropyrazole-4-carboxamide is sourced from PubChem (CID 98155129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).