3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one

C22H20BrN3O2 — CID 1306988

IUPAC3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1cccc(Br)c1)N1CCOCC1
InChIInChI=1S/C22H20BrN3O2/c23-19-6-4-5-17(15-19)22-18(9-10-21(27)25-11-13-28-14-12-25)16-26(24-22)20-7-2-1-3-8-20/h1-10,15-16H,11-14H2
InChIKeyKJEDGTWSQILDTF-UHFFFAOYSA-N
MW438.33 g/mol
LogP4.17
Rot. Bonds4

About 3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one

3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 1306988) has the molecular formula C22H20BrN3O2 and a molecular weight of 438.33 g/mol. Its IUPAC name is 3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one
PubChem CID1306988
Molecular FormulaC22H20BrN3O2
Molecular Weight438.33 g/mol
Exact Mass437.07
IUPAC Name3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1cccc(Br)c1)N1CCOCC1
InChIInChI=1S/C22H20BrN3O2/c23-19-6-4-5-17(15-19)22-18(9-10-21(27)25-11-13-28-14-12-25)16-26(24-22)20-7-2-1-3-8-20/h1-10,15-16H,11-14H2
InChIKeyKJEDGTWSQILDTF-UHFFFAOYSA-N
XLogP4.17
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-morpholin-4-yl-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 1290718
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CID 2177615
3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-N,N-diethylprop-2-enamide
CID 1322616
3-(1,3-diphenylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
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(Z)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)-1-piperidin-1-ylprop-2-en-1-one
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CID 78838072
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CID 31801388
(E)-1-(azetidin-1-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 16609296
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one
CID 2299076
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one
CID 3970759
(E)-3-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 156700548
(E)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 56547615

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of 3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one (CID 1306988) is 3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for 3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for 3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one is O=C(C=Cc1cn(-c2ccccc2)nc1-c1cccc(Br)c1)N1CCOCC1.
What is the InChIKey of 3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is KJEDGTWSQILDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O2/c23-19-6-4-5-17(15-19)22-18(9-10-21(27)25-11-13-28-14-12-25)16-26(24-22)20-7-2-1-3-8-20/h1-10,15-16H,11-14H2.
What are the key properties of 3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one?
3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 438.33 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 1306988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).