2,4-dichloro-N-[1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide

C28H21Cl2FN4O2 — CID 5100259

IUPAC2,4-dichloro-N-[1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
SMILESC=CCNC(=O)C(=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H21Cl2FN4O2/c1-2-14-32-28(37)25(33-27(36)23-13-10-20(29)16-24(23)30)15-19-17-35(22-6-4-3-5-7-22)34-26(19)18-8-11-21(31)12-9-18/h2-13,15-17H,1,14H2,(H,32,37)(H,33,36)
InChIKeyIUZKDLJZQCRNGL-UHFFFAOYSA-N
MW535.41 g/mol
LogP6.06
Rot. Bonds8

About 2,4-dichloro-N-[1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide

2,4-dichloro-N-[1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide (PubChem CID 5100259) has the molecular formula C28H21Cl2FN4O2 and a molecular weight of 535.41 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
PubChem CID5100259
Molecular FormulaC28H21Cl2FN4O2
Molecular Weight535.41 g/mol
Exact Mass534.10
IUPAC Name2,4-dichloro-N-[1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
SMILESC=CCNC(=O)C(=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H21Cl2FN4O2/c1-2-14-32-28(37)25(33-27(36)23-13-10-20(29)16-24(23)30)15-19-17-35(22-6-4-3-5-7-22)34-26(19)18-8-11-21(31)12-9-18/h2-13,15-17H,1,14H2,(H,32,37)(H,33,36)
InChIKeyIUZKDLJZQCRNGL-UHFFFAOYSA-N
XLogP6.06
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.41
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,4-dichloro-N-[1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(prop-2-enylamino)prop-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

2,4-dichloro-N-[1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 4096397
2,4-dichloro-N-[2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(hydrazinecarbonylamino)ethenyl]benzamide
CID 4207317
N-[(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(2-methylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2380085
3,5-dichloro-N-[1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-2-ylmethylamino)prop-1-en-2-yl]benzamide
CID 3587562
2,4-dichloro-N-[3-(2-morpholin-4-ylethylamino)-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide
CID 4292798
3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-prop-2-enylprop-2-enamide
CID 4700489
4-chloro-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 2222769
2-acetamido-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 152756141
N-[(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]benzamide
CID 2302848
1-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 2901779
N-benzyl-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide
CID 1356321
(E)-3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-prop-2-enylprop-2-enamide
CID 18829970

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide (CID 5100259) is 2,4-dichloro-N-[1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide is C=CCNC(=O)C(=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide?
The InChIKey is IUZKDLJZQCRNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2FN4O2/c1-2-14-32-28(37)25(33-27(36)23-13-10-20(29)16-24(23)30)15-19-17-35(22-6-4-3-5-7-22)34-26(19)18-8-11-21(31)12-9-18/h2-13,15-17H,1,14H2,(H,32,37)(H,33,36).
What are the key properties of 2,4-dichloro-N-[1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide?
2,4-dichloro-N-[1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide has a molecular weight of 535.41 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 5100259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).