ethyl 4-[3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate

C24H24N2O5 — CID 55884369

IUPACethyl 4-[3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1C=CC(=O)c1ccc(OCCOC)cc1
InChIInChI=1S/C24H24N2O5/c1-3-30-24(28)23-19(17-26(25-23)20-7-5-4-6-8-20)11-14-22(27)18-9-12-21(13-10-18)31-16-15-29-2/h4-14,17H,3,15-16H2,1-2H3
InChIKeyIPKIWSQPGCRFHX-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.97
Rot. Bonds10

About ethyl 4-[3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate

ethyl 4-[3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate (PubChem CID 55884369) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is ethyl 4-[3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate
PubChem CID55884369
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Nameethyl 4-[3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1C=CC(=O)c1ccc(OCCOC)cc1
InChIInChI=1S/C24H24N2O5/c1-3-30-24(28)23-19(17-26(25-23)20-7-5-4-6-8-20)11-14-22(27)18-9-12-21(13-10-18)31-16-15-29-2/h4-14,17H,3,15-16H2,1-2H3
InChIKeyIPKIWSQPGCRFHX-UHFFFAOYSA-N
XLogP3.97
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(E)-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate
CID 52658530
(E)-3-[3-ethoxycarbonyl-1-(4-methylphenyl)pyrazol-4-yl]prop-2-enoic acid
CID 28811169
methyl 2-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetate
CID 76877718
4-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]butanoic acid
CID 76878364
(E)-1-(4-ethoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 27818685
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 5064210
3-(2,4-dimethylphenyl)-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 75891212
(E)-1-(4-methoxyphenyl)-3-(1-phenyl-3-thiophen-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 10068737
ethyl 1-phenyl-4-(trifluoromethoxy)pyrazole-3-carboxylate
CID 175260189
(E)-3-(3,4-dimethylphenyl)-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 52644072
(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
(E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 118734043

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate (CID 55884369) is ethyl 4-[3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)cc1C=CC(=O)c1ccc(OCCOC)cc1.
What is the InChIKey of ethyl 4-[3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate?
The InChIKey is IPKIWSQPGCRFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-3-30-24(28)23-19(17-26(25-23)20-7-5-4-6-8-20)11-14-22(27)18-9-12-21(13-10-18)31-16-15-29-2/h4-14,17H,3,15-16H2,1-2H3.
What are the key properties of ethyl 4-[3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate?
ethyl 4-[3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate has a molecular weight of 420.47 g/mol, XLogP of 3.97, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 55884369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).