6-hydroxy-5-[(E,3Z)-3-[1-(2-hydroxyethyl)-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-4-methyl-2-oxo-1-phenylpyridine-3-carbonitrile

C22H20N4O4 — CID 135671169

IUPAC6-hydroxy-5-[(E,3Z)-3-[1-(2-hydroxyethyl)-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-4-methyl-2-oxo-1-phenylpyridine-3-carbonitrile
SMILESCC1=NN(CCO)C(=O)/C1=C\C=C\c1c(C)c(C#N)c(=O)n(-c2ccccc2)c1O
InChIInChI=1S/C22H20N4O4/c1-14-17(9-6-10-18-15(2)24-25(11-12-27)20(18)28)21(29)26(22(30)19(14)13-23)16-7-4-3-5-8-16/h3-10,27,29H,11-12H2,1-2H3/b9-6+,18-10-
InChIKeyKXSCWYNKENPVAQ-CVCOPPNTSA-N
MW404.43 g/mol
LogP1.87
Rot. Bonds5

About 6-hydroxy-5-[(E,3Z)-3-[1-(2-hydroxyethyl)-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-4-methyl-2-oxo-1-phenylpyridine-3-carbonitrile

6-hydroxy-5-[(E,3Z)-3-[1-(2-hydroxyethyl)-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-4-methyl-2-oxo-1-phenylpyridine-3-carbonitrile (PubChem CID 135671169) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 6-hydroxy-5-[(E,3Z)-3-[1-(2-hydroxyethyl)-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-4-methyl-2-oxo-1-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-5-[(E,3Z)-3-[1-(2-hydroxyethyl)-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-4-methyl-2-oxo-1-phenylpyridine-3-carbonitrile
PubChem CID135671169
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name6-hydroxy-5-[(E,3Z)-3-[1-(2-hydroxyethyl)-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-4-methyl-2-oxo-1-phenylpyridine-3-carbonitrile
SMILESCC1=NN(CCO)C(=O)/C1=C\C=C\c1c(C)c(C#N)c(=O)n(-c2ccccc2)c1O
InChIInChI=1S/C22H20N4O4/c1-14-17(9-6-10-18-15(2)24-25(11-12-27)20(18)28)21(29)26(22(30)19(14)13-23)16-7-4-3-5-8-16/h3-10,27,29H,11-12H2,1-2H3/b9-6+,18-10-
InChIKeyKXSCWYNKENPVAQ-CVCOPPNTSA-N
XLogP1.87
TPSA118.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[4-(Dimethylamino)phenyl]imino-1-(2-hydroxyethyl)-2,6-diketo-4-methyl-nicotinonitrile
CID 672376
(5Z)-5-{[4-(dimethylamino)phenyl]imino}-1-(3-hydroxypropyl)-4-methyl-2,6-dioxo-1,2,5,6-tetrahydropyridine-3-carbonitrile
CID 3239318
CID 6509448
CID 6509448
6-hydroxy-1,3-dimethyl-5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione
CID 135541570
6-hydroxy-4-methyl-5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 135699060
6-hydroxy-4-methyl-5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 135699060
(Z)-3-(4-(4-(dimethylamino)benzylidene)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)propanenitrile
CID 5728125
(Z)-3-(4-(4-(dimethylamino)benzylidene)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)propanenitrile
CID 5728125
6-hydroxy-1,3-dimethyl-5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione
CID 135515720
6-hydroxy-1,3-dimethyl-5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione
CID 135515720
6-Hydroxy-1,3-dimethyl-5-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione
CID 2294119
6-Hydroxy-1,3-dimethyl-5-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione
CID 2294119

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(E,3Z)-3-[1-(2-hydroxyethyl)-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-4-methyl-2-oxo-1-phenylpyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-5-[(E,3Z)-3-[1-(2-hydroxyethyl)-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-4-methyl-2-oxo-1-phenylpyridine-3-carbonitrile (CID 135671169) is 6-hydroxy-5-[(E,3Z)-3-[1-(2-hydroxyethyl)-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-4-methyl-2-oxo-1-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-5-[(E,3Z)-3-[1-(2-hydroxyethyl)-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-4-methyl-2-oxo-1-phenylpyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-5-[(E,3Z)-3-[1-(2-hydroxyethyl)-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-4-methyl-2-oxo-1-phenylpyridine-3-carbonitrile is CC1=NN(CCO)C(=O)/C1=C\C=C\c1c(C)c(C#N)c(=O)n(-c2ccccc2)c1O.
What is the InChIKey of 6-hydroxy-5-[(E,3Z)-3-[1-(2-hydroxyethyl)-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-4-methyl-2-oxo-1-phenylpyridine-3-carbonitrile?
The InChIKey is KXSCWYNKENPVAQ-CVCOPPNTSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-14-17(9-6-10-18-15(2)24-25(11-12-27)20(18)28)21(29)26(22(30)19(14)13-23)16-7-4-3-5-8-16/h3-10,27,29H,11-12H2,1-2H3/b9-6+,18-10-.
What are the key properties of 6-hydroxy-5-[(E,3Z)-3-[1-(2-hydroxyethyl)-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-4-methyl-2-oxo-1-phenylpyridine-3-carbonitrile?
6-hydroxy-5-[(E,3Z)-3-[1-(2-hydroxyethyl)-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-4-methyl-2-oxo-1-phenylpyridine-3-carbonitrile has a molecular weight of 404.43 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(E,3Z)-3-[1-(2-hydroxyethyl)-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-4-methyl-2-oxo-1-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 135671169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).