(E)-3-[4-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl-propylamino]methyl]phenyl]-N-hydroxyprop-2-enamide

C20H27BrN4O2 — CID 143867987

IUPAC(E)-3-[4-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl-propylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCCCN(CCn1nc(C)c(Br)c1C)Cc1ccc(/C=C/C(=O)NO)cc1
InChIInChI=1S/C20H27BrN4O2/c1-4-11-24(12-13-25-16(3)20(21)15(2)22-25)14-18-7-5-17(6-8-18)9-10-19(26)23-27/h5-10,27H,4,11-14H2,1-3H3,(H,23,26)/b10-9+
InChIKeyILFQMLDLKYLJBY-MDZDMXLPSA-N
MW435.37 g/mol
LogP3.69
Rot. Bonds9

About (E)-3-[4-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl-propylamino]methyl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl-propylamino]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 143867987) has the molecular formula C20H27BrN4O2 and a molecular weight of 435.37 g/mol. Its IUPAC name is (E)-3-[4-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl-propylamino]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl-propylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID143867987
Molecular FormulaC20H27BrN4O2
Molecular Weight435.37 g/mol
Exact Mass434.13
IUPAC Name(E)-3-[4-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl-propylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCCCN(CCn1nc(C)c(Br)c1C)Cc1ccc(/C=C/C(=O)NO)cc1
InChIInChI=1S/C20H27BrN4O2/c1-4-11-24(12-13-25-16(3)20(21)15(2)22-25)14-18-7-5-17(6-8-18)9-10-19(26)23-27/h5-10,27H,4,11-14H2,1-3H3,(H,23,26)/b10-9+
InChIKeyILFQMLDLKYLJBY-MDZDMXLPSA-N
XLogP3.69
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.37
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethyl-propylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 143868026
(E)-N-hydroxy-3-[4-[[methyl(propyl)amino]methyl]phenyl]prop-2-enamide
CID 20579481
(E)-3-[4-[1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidin-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 87290655
(E)-3-[4-[[ethyl(3-phenylpropyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 20579472
(E)-3-[4-[[bis(2-pyrrolo[2,3-b]pyridin-1-ylethyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 20579462
3-[1-[2-[3,3-dimethylbutyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 76610810
(E)-3-[1-[2-[2,2-dimethylpropyl(propyl)amino]ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 57429931
N-hydroxy-3-[4-[1-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enamide
CID 74960084
(E)-3-(4-ethylphenyl)-N-hydroxyprop-2-enamide;propan-2-one
CID 143411738
(E)-3-[4-[[ethyl-[2-(1H-indol-4-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 118150331
(E)-3-[1-[3-[ethyl(propyl)amino]propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 143019515
(E)-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide
CID 19330190

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl-propylamino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl-propylamino]methyl]phenyl]-N-hydroxyprop-2-enamide (CID 143867987) is (E)-3-[4-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl-propylamino]methyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl-propylamino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl-propylamino]methyl]phenyl]-N-hydroxyprop-2-enamide is CCCN(CCn1nc(C)c(Br)c1C)Cc1ccc(/C=C/C(=O)NO)cc1.
What is the InChIKey of (E)-3-[4-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl-propylamino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is ILFQMLDLKYLJBY-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H27BrN4O2/c1-4-11-24(12-13-25-16(3)20(21)15(2)22-25)14-18-7-5-17(6-8-18)9-10-19(26)23-27/h5-10,27H,4,11-14H2,1-3H3,(H,23,26)/b10-9+.
What are the key properties of (E)-3-[4-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl-propylamino]methyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl-propylamino]methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 435.37 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl-propylamino]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 143867987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).