ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-octoxyphenyl)phenyl]pyrazole-4-carboxylate

C32H43N3O5 — CID 18693278

IUPACethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-octoxyphenyl)phenyl]pyrazole-4-carboxylate
SMILESCCCCCCCCOc1ccccc1-c1ccc(-n2ncc(C(=O)OCC)c2OCCN2CCOCC2)cc1
InChIInChI=1S/C32H43N3O5/c1-3-5-6-7-8-11-21-39-30-13-10-9-12-28(30)26-14-16-27(17-15-26)35-31(29(25-33-35)32(36)38-4-2)40-24-20-34-18-22-37-23-19-34/h9-10,12-17,25H,3-8,11,18-24H2,1-2H3
InChIKeyZYCWEPOAAVIJLP-UHFFFAOYSA-N
MW549.71 g/mol
LogP6.17
Rot. Bonds16

About ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-octoxyphenyl)phenyl]pyrazole-4-carboxylate

ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-octoxyphenyl)phenyl]pyrazole-4-carboxylate (PubChem CID 18693278) has the molecular formula C32H43N3O5 and a molecular weight of 549.71 g/mol. Its IUPAC name is ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-octoxyphenyl)phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-octoxyphenyl)phenyl]pyrazole-4-carboxylate
PubChem CID18693278
Molecular FormulaC32H43N3O5
Molecular Weight549.71 g/mol
Exact Mass549.32
IUPAC Nameethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-octoxyphenyl)phenyl]pyrazole-4-carboxylate
SMILESCCCCCCCCOc1ccccc1-c1ccc(-n2ncc(C(=O)OCC)c2OCCN2CCOCC2)cc1
InChIInChI=1S/C32H43N3O5/c1-3-5-6-7-8-11-21-39-30-13-10-9-12-28(30)26-14-16-27(17-15-26)35-31(29(25-33-35)32(36)38-4-2)40-24-20-34-18-22-37-23-19-34/h9-10,12-17,25H,3-8,11,18-24H2,1-2H3
InChIKeyZYCWEPOAAVIJLP-UHFFFAOYSA-N
XLogP6.17
TPSA75.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 5-(2-morpholin-4-ylethoxy)-1-[4-(2-octoxyphenyl)phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-octoxyphenyl)phenyl]pyrazole-4-carboxylate (CID 18693278) is ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-octoxyphenyl)phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-octoxyphenyl)phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-octoxyphenyl)phenyl]pyrazole-4-carboxylate is CCCCCCCCOc1ccccc1-c1ccc(-n2ncc(C(=O)OCC)c2OCCN2CCOCC2)cc1.
What is the InChIKey of ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-octoxyphenyl)phenyl]pyrazole-4-carboxylate?
The InChIKey is ZYCWEPOAAVIJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O5/c1-3-5-6-7-8-11-21-39-30-13-10-9-12-28(30)26-14-16-27(17-15-26)35-31(29(25-33-35)32(36)38-4-2)40-24-20-34-18-22-37-23-19-34/h9-10,12-17,25H,3-8,11,18-24H2,1-2H3.
What are the key properties of ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-octoxyphenyl)phenyl]pyrazole-4-carboxylate?
ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-octoxyphenyl)phenyl]pyrazole-4-carboxylate has a molecular weight of 549.71 g/mol, XLogP of 6.17, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-octoxyphenyl)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 18693278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).