ethyl 4-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-phenylbutanoate

C29H29Cl2N3O3 — CID 44543834

IUPACethyl 4-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-phenylbutanoate
SMILESCCOC(=O)CCC(NC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(C)cc2)C1)c1ccccc1
InChIInChI=1S/C29H29Cl2N3O3/c1-3-37-28(35)16-14-24(20-7-5-4-6-8-20)32-29(36)25-18-27(21-11-9-19(2)10-12-21)34(33-25)26-15-13-22(30)17-23(26)31/h4-13,15,17,24,27H,3,14,16,18H2,1-2H3,(H,32,36)
InChIKeyNLSMDKWTOCYQBU-UHFFFAOYSA-N
MW538.48 g/mol
LogP6.81
Rot. Bonds9

About ethyl 4-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-phenylbutanoate

ethyl 4-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-phenylbutanoate (PubChem CID 44543834) has the molecular formula C29H29Cl2N3O3 and a molecular weight of 538.48 g/mol. Its IUPAC name is ethyl 4-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-phenylbutanoate
PubChem CID44543834
Molecular FormulaC29H29Cl2N3O3
Molecular Weight538.48 g/mol
Exact Mass537.16
IUPAC Nameethyl 4-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-phenylbutanoate
SMILESCCOC(=O)CCC(NC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(C)cc2)C1)c1ccccc1
InChIInChI=1S/C29H29Cl2N3O3/c1-3-37-28(35)16-14-24(20-7-5-4-6-8-20)32-29(36)25-18-27(21-11-9-19(2)10-12-21)34(33-25)26-15-13-22(30)17-23(26)31/h4-13,15,17,24,27H,3,14,16,18H2,1-2H3,(H,32,36)
InChIKeyNLSMDKWTOCYQBU-UHFFFAOYSA-N
XLogP6.81
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.48
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-phenylbutanoate 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

ethyl 2-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]acetate
CID 44545458
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-methyl-3,4-dihydropyrazole-5-carboxamide
CID 143394981
ethyl 3-(4-butoxyphenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 23731045
3-(4-chlorophenyl)-N-cyclopropyl-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide
CID 58326291
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N,N-diethyl-3,4-dihydropyrazole-5-carboxamide
CID 11339280
[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-ethyl-pentylazanium
CID 143395109
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N'-ethyl-N'-pentyl-3,4-dihydropyrazole-5-carbohydrazide
CID 143395110
2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide
CID 71161115
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(2-methylcyclohexyl)-3,4-dihydropyrazole-5-carboxamide
CID 58326386
(3R)-3-(4-aminophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
CID 89191488
ethyl 4-acetamido-4-phenylbutanoate
CID 132511328
(3R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide;methanesulfonic acid
CID 173125791

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-phenylbutanoate?
The IUPAC name of ethyl 4-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-phenylbutanoate (CID 44543834) is ethyl 4-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-phenylbutanoate.
What is the SMILES notation for ethyl 4-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-phenylbutanoate?
The canonical SMILES for ethyl 4-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-phenylbutanoate is CCOC(=O)CCC(NC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(C)cc2)C1)c1ccccc1.
What is the InChIKey of ethyl 4-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-phenylbutanoate?
The InChIKey is NLSMDKWTOCYQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N3O3/c1-3-37-28(35)16-14-24(20-7-5-4-6-8-20)32-29(36)25-18-27(21-11-9-19(2)10-12-21)34(33-25)26-15-13-22(30)17-23(26)31/h4-13,15,17,24,27H,3,14,16,18H2,1-2H3,(H,32,36).
What are the key properties of ethyl 4-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-phenylbutanoate?
ethyl 4-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-phenylbutanoate has a molecular weight of 538.48 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-phenylbutanoate is sourced from PubChem (CID 44543834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).