ethyl 3-(4-butoxyphenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylate

C22H24Cl2N2O3 — CID 23731045

IUPACethyl 3-(4-butoxyphenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylate
SMILESCCCCOc1ccc(C2CC(C(=O)OCC)=NN2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H24Cl2N2O3/c1-3-5-12-29-17-9-6-15(7-10-17)21-14-19(22(27)28-4-2)25-26(21)20-11-8-16(23)13-18(20)24/h6-11,13,21H,3-5,12,14H2,1-2H3
InChIKeyPRTIWZLDGPJDFW-UHFFFAOYSA-N
MW435.35 g/mol
LogP6.04
Rot. Bonds8

About ethyl 3-(4-butoxyphenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylate

ethyl 3-(4-butoxyphenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylate (PubChem CID 23731045) has the molecular formula C22H24Cl2N2O3 and a molecular weight of 435.35 g/mol. Its IUPAC name is ethyl 3-(4-butoxyphenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-butoxyphenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylate
PubChem CID23731045
Molecular FormulaC22H24Cl2N2O3
Molecular Weight435.35 g/mol
Exact Mass434.12
IUPAC Nameethyl 3-(4-butoxyphenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylate
SMILESCCCCOc1ccc(C2CC(C(=O)OCC)=NN2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H24Cl2N2O3/c1-3-5-12-29-17-9-6-15(7-10-17)21-14-19(22(27)28-4-2)25-26(21)20-11-8-16(23)13-18(20)24/h6-11,13,21H,3-5,12,14H2,1-2H3
InChIKeyPRTIWZLDGPJDFW-UHFFFAOYSA-N
XLogP6.04
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.35
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,3-bis(4-chlorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 19908446
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,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-O-tert-butyl 5-O-ethyl 2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-3,5-dicarboxylate
CID 67764413
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N'-ethyl-N'-pentyl-3,4-dihydropyrazole-5-carbohydrazide
CID 143395110
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-methyl-3,4-dihydropyrazole-5-carboxamide
CID 143394981
2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide
CID 71161115
2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid
CID 75358014
N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]heptanamide
CID 25056051
N-[[2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2-fluoro-5-methylbenzenesulfonamide
CID 59411051
ethyl 4-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-phenylbutanoate
CID 44543834

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-butoxyphenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-butoxyphenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylate (CID 23731045) is ethyl 3-(4-butoxyphenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-butoxyphenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-butoxyphenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylate is CCCCOc1ccc(C2CC(C(=O)OCC)=NN2c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of ethyl 3-(4-butoxyphenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is PRTIWZLDGPJDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O3/c1-3-5-12-29-17-9-6-15(7-10-17)21-14-19(22(27)28-4-2)25-26(21)20-11-8-16(23)13-18(20)24/h6-11,13,21H,3-5,12,14H2,1-2H3.
What are the key properties of ethyl 3-(4-butoxyphenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylate?
ethyl 3-(4-butoxyphenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 435.35 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-butoxyphenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 23731045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).