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

C31H33N3O5 — CID 18693308

IUPACethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-phenylmethoxyphenyl)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(-c3ccccc3OCc3ccccc3)cc2)c1OCCN1CCOCC1
InChIInChI=1S/C31H33N3O5/c1-2-37-31(35)28-22-32-34(30(28)38-21-18-33-16-19-36-20-17-33)26-14-12-25(13-15-26)27-10-6-7-11-29(27)39-23-24-8-4-3-5-9-24/h3-15,22H,2,16-21,23H2,1H3
InChIKeyYNPVCGHTKUFHFQ-UHFFFAOYSA-N
MW527.62 g/mol
LogP5.01
Rot. Bonds11

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

ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-phenylmethoxyphenyl)phenyl]pyrazole-4-carboxylate (PubChem CID 18693308) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-phenylmethoxyphenyl)phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-phenylmethoxyphenyl)phenyl]pyrazole-4-carboxylate
PubChem CID18693308
Molecular FormulaC31H33N3O5
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Nameethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-phenylmethoxyphenyl)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(-c3ccccc3OCc3ccccc3)cc2)c1OCCN1CCOCC1
InChIInChI=1S/C31H33N3O5/c1-2-37-31(35)28-22-32-34(30(28)38-21-18-33-16-19-36-20-17-33)26-14-12-25(13-15-26)27-10-6-7-11-29(27)39-23-24-8-4-3-5-9-24/h3-15,22H,2,16-21,23H2,1H3
InChIKeyYNPVCGHTKUFHFQ-UHFFFAOYSA-N
XLogP5.01
TPSA75.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-phenylmethoxyphenyl)phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-phenylmethoxyphenyl)phenyl]pyrazole-4-carboxylate (CID 18693308) is ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-phenylmethoxyphenyl)phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-phenylmethoxyphenyl)phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-phenylmethoxyphenyl)phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(-c3ccccc3OCc3ccccc3)cc2)c1OCCN1CCOCC1.
What is the InChIKey of ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-phenylmethoxyphenyl)phenyl]pyrazole-4-carboxylate?
The InChIKey is YNPVCGHTKUFHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-2-37-31(35)28-22-32-34(30(28)38-21-18-33-16-19-36-20-17-33)26-14-12-25(13-15-26)27-10-6-7-11-29(27)39-23-24-8-4-3-5-9-24/h3-15,22H,2,16-21,23H2,1H3.
What are the key properties of ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-phenylmethoxyphenyl)phenyl]pyrazole-4-carboxylate?
ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-phenylmethoxyphenyl)phenyl]pyrazole-4-carboxylate has a molecular weight of 527.62 g/mol, XLogP of 5.01, 11 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-phenylmethoxyphenyl)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 18693308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).