(4-methoxyphenyl)methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate

C25H26N2O6 — CID 139504834

IUPAC(4-methoxyphenyl)methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)/C=C/c1c(C(=O)OCc2ccc(OC)cc2)cnn1Cc1ccc(OC)cc1
InChIInChI=1S/C25H26N2O6/c1-4-32-24(28)14-13-23-22(25(29)33-17-19-7-11-21(31-3)12-8-19)15-26-27(23)16-18-5-9-20(30-2)10-6-18/h5-15H,4,16-17H2,1-3H3/b14-13+
InChIKeyPOAKZMSCZZJXNR-BUHFOSPRSA-N
MW450.49 g/mol
LogP3.88
Rot. Bonds10

About (4-methoxyphenyl)methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate

(4-methoxyphenyl)methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate (PubChem CID 139504834) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate
PubChem CID139504834
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name(4-methoxyphenyl)methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)/C=C/c1c(C(=O)OCc2ccc(OC)cc2)cnn1Cc1ccc(OC)cc1
InChIInChI=1S/C25H26N2O6/c1-4-32-24(28)14-13-23-22(25(29)33-17-19-7-11-21(31-3)12-8-19)15-26-27(23)16-18-5-9-20(30-2)10-6-18/h5-15H,4,16-17H2,1-3H3/b14-13+
InChIKeyPOAKZMSCZZJXNR-BUHFOSPRSA-N
XLogP3.88
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 165134035
5-(2-methoxyethenyl)-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylic acid
CID 67434499
4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrazole-5-carbaldehyde
CID 136922670
ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 778101
(4-methoxyphenyl)methyl 3-(4-formylphenyl)prop-2-enoate
CID 86758303
ethane;ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 144730846
ethyl 5-amino-1-benzylpyrazole-4-carboxylate
CID 785810
ethyl (Z,4S)-4-[(4-methoxyphenyl)methoxy]pent-2-enoate
CID 53380978
carbon dioxide;methyl 1-[(4-methoxyphenyl)methyl]-4-methylpyrazole-5-carboxylate
CID 159506500
ethyl 5-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 63234944
(4-methylphenyl)methyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 7740353
methyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxy-1-methylindole-3-carboxylate
CID 10710575

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate (CID 139504834) is (4-methoxyphenyl)methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate is CCOC(=O)/C=C/c1c(C(=O)OCc2ccc(OC)cc2)cnn1Cc1ccc(OC)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is POAKZMSCZZJXNR-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-4-32-24(28)14-13-23-22(25(29)33-17-19-7-11-21(31-3)12-8-19)15-26-27(23)16-18-5-9-20(30-2)10-6-18/h5-15H,4,16-17H2,1-3H3/b14-13+.
What are the key properties of (4-methoxyphenyl)methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate?
(4-methoxyphenyl)methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 450.49 g/mol, XLogP of 3.88, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 139504834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).