4-bromo-N-[(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-morpholin-4-ium-4-yl-3-oxobut-1-en-2-yl]benzamide

C30H27BrFN4O3+ — CID 6004095

IUPAC4-bromo-N-[(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-morpholin-4-ium-4-yl-3-oxobut-1-en-2-yl]benzamide
SMILESO=C(C[NH+]1CCOCC1)/C(=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C30H26BrFN4O3/c31-24-10-6-22(7-11-24)30(38)33-27(28(37)20-35-14-16-39-17-15-35)18-23-19-36(26-4-2-1-3-5-26)34-29(23)21-8-12-25(32)13-9-21/h1-13,18-19H,14-17,20H2,(H,33,38)/p+1/b27-18-
InChIKeyWWCURCFJVVXHPH-IMRQLAEWSA-O
MW590.47 g/mol
LogP3.70
Rot. Bonds8

About 4-bromo-N-[(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-morpholin-4-ium-4-yl-3-oxobut-1-en-2-yl]benzamide

4-bromo-N-[(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-morpholin-4-ium-4-yl-3-oxobut-1-en-2-yl]benzamide (PubChem CID 6004095) has the molecular formula C30H27BrFN4O3+ and a molecular weight of 590.47 g/mol. Its IUPAC name is 4-bromo-N-[(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-morpholin-4-ium-4-yl-3-oxobut-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-morpholin-4-ium-4-yl-3-oxobut-1-en-2-yl]benzamide
PubChem CID6004095
Molecular FormulaC30H27BrFN4O3+
Molecular Weight590.47 g/mol
Exact Mass589.12
IUPAC Name4-bromo-N-[(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-morpholin-4-ium-4-yl-3-oxobut-1-en-2-yl]benzamide
SMILESO=C(C[NH+]1CCOCC1)/C(=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C30H26BrFN4O3/c31-24-10-6-22(7-11-24)30(38)33-27(28(37)20-35-14-16-39-17-15-35)18-23-19-36(26-4-2-1-3-5-26)34-29(23)21-8-12-25(32)13-9-21/h1-13,18-19H,14-17,20H2,(H,33,38)/p+1/b27-18-
InChIKeyWWCURCFJVVXHPH-IMRQLAEWSA-O
XLogP3.70
TPSA77.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.47
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-bromo-N-[(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-morpholin-4-ium-4-yl-3-oxobut-1-en-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-5-phenylpent-1-en-2-yl]benzamide
CID 161312200
N-[(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]benzamide
CID 2302848
N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide
CID 6179485
N-[(Z)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 9073073
N-[(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-methylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2380085
4-chloro-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 2222769
(E)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 877281
(Z)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 2345559
methyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate
CID 4283171
3-(4-bromophenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide
CID 2333876
N-[(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-en-2-yl]-4-methoxybenzamide
CID 41042761
2-bromo-N-[(E)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 6897229

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-morpholin-4-ium-4-yl-3-oxobut-1-en-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-morpholin-4-ium-4-yl-3-oxobut-1-en-2-yl]benzamide (CID 6004095) is 4-bromo-N-[(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-morpholin-4-ium-4-yl-3-oxobut-1-en-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-morpholin-4-ium-4-yl-3-oxobut-1-en-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-morpholin-4-ium-4-yl-3-oxobut-1-en-2-yl]benzamide is O=C(C[NH+]1CCOCC1)/C(=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-morpholin-4-ium-4-yl-3-oxobut-1-en-2-yl]benzamide?
The InChIKey is WWCURCFJVVXHPH-IMRQLAEWSA-O. The full InChI is InChI=1S/C30H26BrFN4O3/c31-24-10-6-22(7-11-24)30(38)33-27(28(37)20-35-14-16-39-17-15-35)18-23-19-36(26-4-2-1-3-5-26)34-29(23)21-8-12-25(32)13-9-21/h1-13,18-19H,14-17,20H2,(H,33,38)/p+1/b27-18-.
What are the key properties of 4-bromo-N-[(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-morpholin-4-ium-4-yl-3-oxobut-1-en-2-yl]benzamide?
4-bromo-N-[(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-morpholin-4-ium-4-yl-3-oxobut-1-en-2-yl]benzamide has a molecular weight of 590.47 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-morpholin-4-ium-4-yl-3-oxobut-1-en-2-yl]benzamide is sourced from PubChem (CID 6004095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).