ethyl 2-[2-(4-bromoanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-(2-chloroprop-2-enyl)-3H-pyrazole-4-carboxylate

C23H22BrCl2N3O3 — CID 139656308

IUPACethyl 2-[2-(4-bromoanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-(2-chloroprop-2-enyl)-3H-pyrazole-4-carboxylate
SMILESC=C(Cl)CC1(C(=O)OCC)CN(CC(=O)Nc2ccc(Br)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C23H22BrCl2N3O3/c1-3-32-22(31)23(12-15(2)25)14-29(28-21(23)16-4-8-18(26)9-5-16)13-20(30)27-19-10-6-17(24)7-11-19/h4-11H,2-3,12-14H2,1H3,(H,27,30)
InChIKeyNBQWPYFIGOCGPL-UHFFFAOYSA-N
MW539.26 g/mol
LogP5.45
Rot. Bonds8

About ethyl 2-[2-(4-bromoanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-(2-chloroprop-2-enyl)-3H-pyrazole-4-carboxylate

ethyl 2-[2-(4-bromoanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-(2-chloroprop-2-enyl)-3H-pyrazole-4-carboxylate (PubChem CID 139656308) has the molecular formula C23H22BrCl2N3O3 and a molecular weight of 539.26 g/mol. Its IUPAC name is ethyl 2-[2-(4-bromoanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-(2-chloroprop-2-enyl)-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-bromoanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-(2-chloroprop-2-enyl)-3H-pyrazole-4-carboxylate
PubChem CID139656308
Molecular FormulaC23H22BrCl2N3O3
Molecular Weight539.26 g/mol
Exact Mass537.02
IUPAC Nameethyl 2-[2-(4-bromoanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-(2-chloroprop-2-enyl)-3H-pyrazole-4-carboxylate
SMILESC=C(Cl)CC1(C(=O)OCC)CN(CC(=O)Nc2ccc(Br)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C23H22BrCl2N3O3/c1-3-32-22(31)23(12-15(2)25)14-29(28-21(23)16-4-8-18(26)9-5-16)13-20(30)27-19-10-6-17(24)7-11-19/h4-11H,2-3,12-14H2,1H3,(H,27,30)
InChIKeyNBQWPYFIGOCGPL-UHFFFAOYSA-N
XLogP5.45
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.26
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[2-(4-bromoanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-(2-chloroprop-2-enyl)-3H-pyrazole-4-carboxylate with MolForge

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Related Compounds

ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-prop-2-enyl-3H-pyrazole-4-carboxylate
CID 139656404
methyl 2-[2-(4-bromoanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate
CID 139656588
ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(2-methylprop-2-enyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazole-4-carboxylate
CID 139656453
N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)-4-methyl-4-propanoyl-3H-pyrazol-2-yl]acetamide
CID 139656586
2-[4-acetyl-5-(4-chlorophenyl)-4-methyl-3H-pyrazol-2-yl]-N-(4-chlorophenyl)acetamide
CID 139656336
N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)-4-hexyl-4-methyl-3H-pyrazol-2-yl]acetamide
CID 139656545
methyl 2-[2-(4-chloroanilino)-2-oxoethyl]-5-(4-methoxyphenyl)-4-methyl-3H-pyrazole-4-carboxylate
CID 139656319
ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate
CID 139656873
ethyl 2-[2-[4-bromo-N-(dimethylcarbamoyl)anilino]-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate
CID 139656580
N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)-4-methyl-4-(2-methylpropyl)-3H-pyrazol-2-yl]acetamide
CID 139656658
N-(4-bromophenyl)-2-[5-(4-chlorophenyl)-4-(3-cyanopropyl)-4-phenyl-3H-pyrazol-2-yl]acetamide
CID 139656567
2-[4-but-2-enyl-5-(4-chlorophenyl)-4-methyl-3H-pyrazol-2-yl]-N-(4-chlorophenyl)acetamide
CID 139656528

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-bromoanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-(2-chloroprop-2-enyl)-3H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-(4-bromoanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-(2-chloroprop-2-enyl)-3H-pyrazole-4-carboxylate (CID 139656308) is ethyl 2-[2-(4-bromoanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-(2-chloroprop-2-enyl)-3H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-bromoanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-(2-chloroprop-2-enyl)-3H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-bromoanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-(2-chloroprop-2-enyl)-3H-pyrazole-4-carboxylate is C=C(Cl)CC1(C(=O)OCC)CN(CC(=O)Nc2ccc(Br)cc2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[2-(4-bromoanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-(2-chloroprop-2-enyl)-3H-pyrazole-4-carboxylate?
The InChIKey is NBQWPYFIGOCGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrCl2N3O3/c1-3-32-22(31)23(12-15(2)25)14-29(28-21(23)16-4-8-18(26)9-5-16)13-20(30)27-19-10-6-17(24)7-11-19/h4-11H,2-3,12-14H2,1H3,(H,27,30).
What are the key properties of ethyl 2-[2-(4-bromoanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-(2-chloroprop-2-enyl)-3H-pyrazole-4-carboxylate?
ethyl 2-[2-(4-bromoanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-(2-chloroprop-2-enyl)-3H-pyrazole-4-carboxylate has a molecular weight of 539.26 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-bromoanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-(2-chloroprop-2-enyl)-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 139656308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).