(E)-4-amino-4-[4-bromo-5-(propan-2-ylideneamino)pyrazol-1-yl]-N-methylbut-3-enamide

C11H16BrN5O — CID 89364567

IUPAC(E)-4-amino-4-[4-bromo-5-(propan-2-ylideneamino)pyrazol-1-yl]-N-methylbut-3-enamide
SMILESCNC(=O)C/C=C(\N)n1ncc(Br)c1N=C(C)C
InChIInChI=1S/C11H16BrN5O/c1-7(2)16-11-8(12)6-15-17(11)9(13)4-5-10(18)14-3/h4,6H,5,13H2,1-3H3,(H,14,18)/b9-4+
InChIKeyFOWYTBCMBHGSSD-RUDMXATFSA-N
MW314.19 g/mol
LogP1.65
Rot. Bonds4

About (E)-4-amino-4-[4-bromo-5-(propan-2-ylideneamino)pyrazol-1-yl]-N-methylbut-3-enamide

(E)-4-amino-4-[4-bromo-5-(propan-2-ylideneamino)pyrazol-1-yl]-N-methylbut-3-enamide (PubChem CID 89364567) has the molecular formula C11H16BrN5O and a molecular weight of 314.19 g/mol. Its IUPAC name is (E)-4-amino-4-[4-bromo-5-(propan-2-ylideneamino)pyrazol-1-yl]-N-methylbut-3-enamide.

Molecular Properties

Compound Name(E)-4-amino-4-[4-bromo-5-(propan-2-ylideneamino)pyrazol-1-yl]-N-methylbut-3-enamide
PubChem CID89364567
Molecular FormulaC11H16BrN5O
Molecular Weight314.19 g/mol
Exact Mass313.05
IUPAC Name(E)-4-amino-4-[4-bromo-5-(propan-2-ylideneamino)pyrazol-1-yl]-N-methylbut-3-enamide
SMILESCNC(=O)C/C=C(\N)n1ncc(Br)c1N=C(C)C
InChIInChI=1S/C11H16BrN5O/c1-7(2)16-11-8(12)6-15-17(11)9(13)4-5-10(18)14-3/h4,6H,5,13H2,1-3H3,(H,14,18)/b9-4+
InChIKeyFOWYTBCMBHGSSD-RUDMXATFSA-N
XLogP1.65
TPSA85.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-4-[4-bromo-5-(propan-2-ylideneamino)pyrazol-1-yl]-N-methylbut-3-enamide?
The IUPAC name of (E)-4-amino-4-[4-bromo-5-(propan-2-ylideneamino)pyrazol-1-yl]-N-methylbut-3-enamide (CID 89364567) is (E)-4-amino-4-[4-bromo-5-(propan-2-ylideneamino)pyrazol-1-yl]-N-methylbut-3-enamide.
What is the SMILES notation for (E)-4-amino-4-[4-bromo-5-(propan-2-ylideneamino)pyrazol-1-yl]-N-methylbut-3-enamide?
The canonical SMILES for (E)-4-amino-4-[4-bromo-5-(propan-2-ylideneamino)pyrazol-1-yl]-N-methylbut-3-enamide is CNC(=O)C/C=C(\N)n1ncc(Br)c1N=C(C)C.
What is the InChIKey of (E)-4-amino-4-[4-bromo-5-(propan-2-ylideneamino)pyrazol-1-yl]-N-methylbut-3-enamide?
The InChIKey is FOWYTBCMBHGSSD-RUDMXATFSA-N. The full InChI is InChI=1S/C11H16BrN5O/c1-7(2)16-11-8(12)6-15-17(11)9(13)4-5-10(18)14-3/h4,6H,5,13H2,1-3H3,(H,14,18)/b9-4+.
What are the key properties of (E)-4-amino-4-[4-bromo-5-(propan-2-ylideneamino)pyrazol-1-yl]-N-methylbut-3-enamide?
(E)-4-amino-4-[4-bromo-5-(propan-2-ylideneamino)pyrazol-1-yl]-N-methylbut-3-enamide has a molecular weight of 314.19 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-amino-4-[4-bromo-5-(propan-2-ylideneamino)pyrazol-1-yl]-N-methylbut-3-enamide is sourced from PubChem (CID 89364567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).