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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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).