[4-[(E)-3-[(4-cyano-1-quinolin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate

C25H19N5O4 — CID 108769379

IUPAC[4-[(E)-3-[(4-cyano-1-quinolin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=C/C(=O)Nc2c(C#N)cnn2-c2ccc3ccccc3n2)ccc1OC(C)=O
InChIInChI=1S/C25H19N5O4/c1-16(31)34-21-10-7-17(13-22(21)33-2)8-12-24(32)29-25-19(14-26)15-27-30(25)23-11-9-18-5-3-4-6-20(18)28-23/h3-13,15H,1-2H3,(H,29,32)/b12-8+
InChIKeyGSDSYGZDCYBVIS-XYOKQWHBSA-N
MW453.46 g/mol
LogP3.88
Rot. Bonds6

About [4-[(E)-3-[(4-cyano-1-quinolin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate

[4-[(E)-3-[(4-cyano-1-quinolin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate (PubChem CID 108769379) has the molecular formula C25H19N5O4 and a molecular weight of 453.46 g/mol. Its IUPAC name is [4-[(E)-3-[(4-cyano-1-quinolin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-3-[(4-cyano-1-quinolin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
PubChem CID108769379
Molecular FormulaC25H19N5O4
Molecular Weight453.46 g/mol
Exact Mass453.14
IUPAC Name[4-[(E)-3-[(4-cyano-1-quinolin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=C/C(=O)Nc2c(C#N)cnn2-c2ccc3ccccc3n2)ccc1OC(C)=O
InChIInChI=1S/C25H19N5O4/c1-16(31)34-21-10-7-17(13-22(21)33-2)8-12-24(32)29-25-19(14-26)15-27-30(25)23-11-9-18-5-3-4-6-20(18)28-23/h3-13,15H,1-2H3,(H,29,32)/b12-8+
InChIKeyGSDSYGZDCYBVIS-XYOKQWHBSA-N
XLogP3.88
TPSA119.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(4-cyano-1-quinolin-2-ylpyrazol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 108769375
[2-methoxy-4-[(E)-3-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]phenyl] acetate
CID 108768795
5-chloro-N-(4-cyano-1-quinolin-2-ylpyrazol-5-yl)-2-methoxybenzamide
CID 108769371
(E)-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 108760960
ethyl N-(4-cyano-1-quinolin-2-ylpyrazol-5-yl)carbamate
CID 108747257
methyl 4-[(E)-3-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]benzoate
CID 108738023
(E)-N-[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17121190
N-(4-cyano-1-quinolin-2-ylpyrazol-5-yl)-2,5-difluorobenzamide
CID 108747313
ethyl 5-[[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate
CID 108769134
5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1-quinolin-2-ylpyrazole-4-carbonitrile
CID 108779168
3-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]benzoic acid
CID 154343618
[2-methoxy-4-[(E)-3-oxo-3-(4-sulfanylanilino)prop-1-enyl]phenyl] acetate
CID 129252363

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[(4-cyano-1-quinolin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(E)-3-[(4-cyano-1-quinolin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate (CID 108769379) is [4-[(E)-3-[(4-cyano-1-quinolin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(E)-3-[(4-cyano-1-quinolin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(E)-3-[(4-cyano-1-quinolin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate is COc1cc(/C=C/C(=O)Nc2c(C#N)cnn2-c2ccc3ccccc3n2)ccc1OC(C)=O.
What is the InChIKey of [4-[(E)-3-[(4-cyano-1-quinolin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The InChIKey is GSDSYGZDCYBVIS-XYOKQWHBSA-N. The full InChI is InChI=1S/C25H19N5O4/c1-16(31)34-21-10-7-17(13-22(21)33-2)8-12-24(32)29-25-19(14-26)15-27-30(25)23-11-9-18-5-3-4-6-20(18)28-23/h3-13,15H,1-2H3,(H,29,32)/b12-8+.
What are the key properties of [4-[(E)-3-[(4-cyano-1-quinolin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
[4-[(E)-3-[(4-cyano-1-quinolin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate has a molecular weight of 453.46 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[(4-cyano-1-quinolin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 108769379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).