[2-methoxy-4-[(E)-3-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]phenyl] acetate

C25H22N4O4 — CID 108768795

IUPAC[2-methoxy-4-[(E)-3-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]phenyl] acetate
SMILESCOc1cc(/C=C/C(=O)Nc2cc(C)nn2-c2ccc3ccccc3n2)ccc1OC(C)=O
InChIInChI=1S/C25H22N4O4/c1-16-14-24(29(28-16)23-12-10-19-6-4-5-7-20(19)26-23)27-25(31)13-9-18-8-11-21(33-17(2)30)22(15-18)32-3/h4-15H,1-3H3,(H,27,31)/b13-9+
InChIKeyPUWKHOHKUOMDBA-UKTHLTGXSA-N
MW442.48 g/mol
LogP4.31
Rot. Bonds6

About [2-methoxy-4-[(E)-3-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]phenyl] acetate

[2-methoxy-4-[(E)-3-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]phenyl] acetate (PubChem CID 108768795) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]phenyl] acetate
PubChem CID108768795
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name[2-methoxy-4-[(E)-3-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]phenyl] acetate
SMILESCOc1cc(/C=C/C(=O)Nc2cc(C)nn2-c2ccc3ccccc3n2)ccc1OC(C)=O
InChIInChI=1S/C25H22N4O4/c1-16-14-24(29(28-16)23-12-10-19-6-4-5-7-20(19)26-23)27-25(31)13-9-18-8-11-21(33-17(2)30)22(15-18)32-3/h4-15H,1-3H3,(H,27,31)/b13-9+
InChIKeyPUWKHOHKUOMDBA-UKTHLTGXSA-N
XLogP4.31
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[4-[(E)-3-[(4-cyano-1-quinolin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 108769379
[3-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)carbamoyl]phenyl] acetate
CID 108768759
(E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]prop-2-enamide
CID 167997407
(E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-3-yl]prop-2-enamide
CID 25281736
[2-methoxy-4-[(E)-3-oxo-3-(4-sulfanylanilino)prop-1-enyl]phenyl] acetate
CID 129252363
1,1-diethyl-3-(5-methyl-2-quinolin-2-ylpyrazol-3-yl)urea
CID 108746548
(E)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 55377766
(E)-3-(3,4-dimethoxyphenyl)-N-(2-methylquinolin-4-yl)prop-2-enamide
CID 2331797
(E)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 55480637
(E)-N-[2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 41242121
2-cyano-N-(5-methyl-2-quinolin-2-ylpyrazol-3-yl)acetamide
CID 108768765
2-bromo-N-(5-methyl-2-quinolin-2-ylpyrazol-3-yl)butanamide
CID 108746538

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]phenyl] acetate?
The IUPAC name of [2-methoxy-4-[(E)-3-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]phenyl] acetate (CID 108768795) is [2-methoxy-4-[(E)-3-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]phenyl] acetate?
The canonical SMILES for [2-methoxy-4-[(E)-3-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]phenyl] acetate is COc1cc(/C=C/C(=O)Nc2cc(C)nn2-c2ccc3ccccc3n2)ccc1OC(C)=O.
What is the InChIKey of [2-methoxy-4-[(E)-3-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]phenyl] acetate?
The InChIKey is PUWKHOHKUOMDBA-UKTHLTGXSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-16-14-24(29(28-16)23-12-10-19-6-4-5-7-20(19)26-23)27-25(31)13-9-18-8-11-21(33-17(2)30)22(15-18)32-3/h4-15H,1-3H3,(H,27,31)/b13-9+.
What are the key properties of [2-methoxy-4-[(E)-3-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]phenyl] acetate?
[2-methoxy-4-[(E)-3-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]phenyl] acetate has a molecular weight of 442.48 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]phenyl] acetate is sourced from PubChem (CID 108768795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).