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

C21H21Cl2N3O3 — CID 44545458

IUPACethyl 2-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(C)cc2)C1
InChIInChI=1S/C21H21Cl2N3O3/c1-3-29-20(27)12-24-21(28)17-11-19(14-6-4-13(2)5-7-14)26(25-17)18-9-8-15(22)10-16(18)23/h4-10,19H,3,11-12H2,1-2H3,(H,24,28)
InChIKeyHBQXTJCYJRDDPN-UHFFFAOYSA-N
MW434.32 g/mol
LogP4.29
Rot. Bonds6

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

ethyl 2-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]acetate (PubChem CID 44545458) has the molecular formula C21H21Cl2N3O3 and a molecular weight of 434.32 g/mol. Its IUPAC name is ethyl 2-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]acetate
PubChem CID44545458
Molecular FormulaC21H21Cl2N3O3
Molecular Weight434.32 g/mol
Exact Mass433.10
IUPAC Nameethyl 2-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(C)cc2)C1
InChIInChI=1S/C21H21Cl2N3O3/c1-3-29-20(27)12-24-21(28)17-11-19(14-6-4-13(2)5-7-14)26(25-17)18-9-8-15(22)10-16(18)23/h4-10,19H,3,11-12H2,1-2H3,(H,24,28)
InChIKeyHBQXTJCYJRDDPN-UHFFFAOYSA-N
XLogP4.29
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-phenylbutanoate
CID 44543834
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-methyl-3,4-dihydropyrazole-5-carboxamide
CID 143394981
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N,N-diethyl-3,4-dihydropyrazole-5-carboxamide
CID 11339280
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)-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
(3S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide;methanesulfonic acid
CID 87639880
(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 2-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]acetate (CID 44545458) is ethyl 2-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]acetate is CCOC(=O)CNC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(C)cc2)C1.
What is the InChIKey of ethyl 2-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]acetate?
The InChIKey is HBQXTJCYJRDDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O3/c1-3-29-20(27)12-24-21(28)17-11-19(14-6-4-13(2)5-7-14)26(25-17)18-9-8-15(22)10-16(18)23/h4-10,19H,3,11-12H2,1-2H3,(H,24,28).
What are the key properties of ethyl 2-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]acetate?
ethyl 2-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]acetate has a molecular weight of 434.32 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]acetate is sourced from PubChem (CID 44545458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).