ethyl 1-benzyl-5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazole-3-carboxylate

C24H26N2O5 — CID 21106863

IUPACethyl 1-benzyl-5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)c(OC3CCCO3)c2)n(Cc2ccccc2)n1
InChIInChI=1S/C24H26N2O5/c1-3-29-24(27)19-15-20(26(25-19)16-17-8-5-4-6-9-17)18-11-12-21(28-2)22(14-18)31-23-10-7-13-30-23/h4-6,8-9,11-12,14-15,23H,3,7,10,13,16H2,1-2H3
InChIKeyFWURSDLZDSGJRU-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.30
Rot. Bonds8

About ethyl 1-benzyl-5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazole-3-carboxylate

ethyl 1-benzyl-5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazole-3-carboxylate (PubChem CID 21106863) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is ethyl 1-benzyl-5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazole-3-carboxylate
PubChem CID21106863
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Nameethyl 1-benzyl-5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)c(OC3CCCO3)c2)n(Cc2ccccc2)n1
InChIInChI=1S/C24H26N2O5/c1-3-29-24(27)19-15-20(26(25-19)16-17-8-5-4-6-9-17)18-11-12-21(28-2)22(14-18)31-23-10-7-13-30-23/h4-6,8-9,11-12,14-15,23H,3,7,10,13,16H2,1-2H3
InChIKeyFWURSDLZDSGJRU-UHFFFAOYSA-N
XLogP4.30
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzyl-5-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]-3-methylpyrazole
CID 11314519
ethyl 2-[5-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 11395869
2-[5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazol-1-yl]acetic acid
CID 21106837
ethyl 5-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrazole-3-carboxylate
CID 166249437
2-[5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazol-1-yl]-N-phenylacetamide
CID 21106798
ethyl 5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 91872786
ethyl 1-[(4-fluorophenyl)methyl]-5-phenylpyrazole-3-carboxylate
CID 91872759
4-[[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]methyl]aniline
CID 11257068
1-(2,3-dimethylphenyl)-3-ethyl-5-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazole
CID 11269373
ethyl 7-(3-cyclopentyloxy-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 24775846
4-[[3-[4-methoxy-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]methyl]pyridine
CID 11175564
N,N-diethyl-2-[3-[4-methoxy-3-(oxolan-2-yloxy)phenyl]-1H-pyrazol-5-yl]acetamide
CID 91546462

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazole-3-carboxylate (CID 21106863) is ethyl 1-benzyl-5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(OC)c(OC3CCCO3)c2)n(Cc2ccccc2)n1.
What is the InChIKey of ethyl 1-benzyl-5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazole-3-carboxylate?
The InChIKey is FWURSDLZDSGJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-3-29-24(27)19-15-20(26(25-19)16-17-8-5-4-6-9-17)18-11-12-21(28-2)22(14-18)31-23-10-7-13-30-23/h4-6,8-9,11-12,14-15,23H,3,7,10,13,16H2,1-2H3.
What are the key properties of ethyl 1-benzyl-5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazole-3-carboxylate?
ethyl 1-benzyl-5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazole-3-carboxylate has a molecular weight of 422.48 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-5-[4-methoxy-3-(oxolan-2-yloxy)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 21106863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).