(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one

C19H19BrFN3O3 — CID 86957229

IUPAC(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-n2cc(Br)cn2)c(F)c1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C19H19BrFN3O3/c20-15-12-22-24(13-15)17-3-1-14(11-16(17)21)2-4-18(25)23-7-5-19(6-8-23)26-9-10-27-19/h1-4,11-13H,5-10H2/b4-2+
InChIKeyPMYNOLJBSDXOBR-DUXPYHPUSA-N
MW436.28 g/mol
LogP3.15
Rot. Bonds3

About (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one

(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one (PubChem CID 86957229) has the molecular formula C19H19BrFN3O3 and a molecular weight of 436.28 g/mol. Its IUPAC name is (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
PubChem CID86957229
Molecular FormulaC19H19BrFN3O3
Molecular Weight436.28 g/mol
Exact Mass435.06
IUPAC Name(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-n2cc(Br)cn2)c(F)c1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C19H19BrFN3O3/c20-15-12-22-24(13-15)17-3-1-14(11-16(17)21)2-4-18(25)23-7-5-19(6-8-23)26-9-10-27-19/h1-4,11-13H,5-10H2/b4-2+
InChIKeyPMYNOLJBSDXOBR-DUXPYHPUSA-N
XLogP3.15
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.28
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]piperidin-3-yl]methyl]acetamide
CID 86957386
(E)-3-(3,4-dichlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
CID 35370705
(E)-3-(4-chlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
CID 35370579
(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-cyclopentylprop-2-enamide
CID 86953960
methyl 2-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylpropanoate
CID 86954051
(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide
CID 86953976
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 71898426
4-[(E)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
CID 110300680
(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide
CID 86954194
5-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylbenzamide
CID 86954180
(E)-3-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]prop-2-enoic acid
CID 54909499
(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[2-(methoxymethyl)phenyl]prop-2-enamide
CID 86954073

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one (CID 86957229) is (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(-n2cc(Br)cn2)c(F)c1)N1CCC2(CC1)OCCO2.
What is the InChIKey of (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one?
The InChIKey is PMYNOLJBSDXOBR-DUXPYHPUSA-N. The full InChI is InChI=1S/C19H19BrFN3O3/c20-15-12-22-24(13-15)17-3-1-14(11-16(17)21)2-4-18(25)23-7-5-19(6-8-23)26-9-10-27-19/h1-4,11-13H,5-10H2/b4-2+.
What are the key properties of (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one?
(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one has a molecular weight of 436.28 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one is sourced from PubChem (CID 86957229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).