(E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methyl-2H-chromen-3-yl)prop-2-enamide

C25H22N4O3 — CID 6127174

IUPAC(E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methyl-2H-chromen-3-yl)prop-2-enamide
SMILESCc1c(NC(=O)/C(C#N)=C/C2=Cc3ccccc3OC2C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H22N4O3/c1-16-23(25(31)29(28(16)3)21-10-5-4-6-11-21)27-24(30)20(15-26)14-19-13-18-9-7-8-12-22(18)32-17(19)2/h4-14,17H,1-3H3,(H,27,30)/b20-14+
InChIKeyDQOFPMYMFZHORW-XSFVSMFZSA-N
MW426.48 g/mol
LogP3.74
Rot. Bonds4

About (E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methyl-2H-chromen-3-yl)prop-2-enamide

(E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methyl-2H-chromen-3-yl)prop-2-enamide (PubChem CID 6127174) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is (E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methyl-2H-chromen-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methyl-2H-chromen-3-yl)prop-2-enamide
PubChem CID6127174
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name(E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methyl-2H-chromen-3-yl)prop-2-enamide
SMILESCc1c(NC(=O)/C(C#N)=C/C2=Cc3ccccc3OC2C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H22N4O3/c1-16-23(25(31)29(28(16)3)21-10-5-4-6-11-21)27-24(30)20(15-26)14-19-13-18-9-7-8-12-22(18)32-17(19)2/h4-14,17H,1-3H3,(H,27,30)/b20-14+
InChIKeyDQOFPMYMFZHORW-XSFVSMFZSA-N
XLogP3.74
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methyl-2H-chromen-3-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-cyano-3-[(2R)-2-methyl-2H-chromen-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 749229
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
CID 6046801
(E)-2-cyano-3-(3,4-difluorophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
CID 9447246
(E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 30832000
(E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[4-(dipropylamino)phenyl]prop-2-enamide
CID 17264361
3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
CID 75978242
(E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpyrazolidin-4-yl)prop-2-enamide
CID 134066552
2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 3306986
(E)-2-cyano-N-(4-methylphenyl)-3-[(2R)-2-phenyl-2H-chromen-3-yl]prop-2-enamide
CID 92962233
2,2,2-trichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 818335
2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 4729343
3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
CID 4729286

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methyl-2H-chromen-3-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methyl-2H-chromen-3-yl)prop-2-enamide (CID 6127174) is (E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methyl-2H-chromen-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methyl-2H-chromen-3-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methyl-2H-chromen-3-yl)prop-2-enamide is Cc1c(NC(=O)/C(C#N)=C/C2=Cc3ccccc3OC2C)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methyl-2H-chromen-3-yl)prop-2-enamide?
The InChIKey is DQOFPMYMFZHORW-XSFVSMFZSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-16-23(25(31)29(28(16)3)21-10-5-4-6-11-21)27-24(30)20(15-26)14-19-13-18-9-7-8-12-22(18)32-17(19)2/h4-14,17H,1-3H3,(H,27,30)/b20-14+.
What are the key properties of (E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methyl-2H-chromen-3-yl)prop-2-enamide?
(E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methyl-2H-chromen-3-yl)prop-2-enamide has a molecular weight of 426.48 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methyl-2H-chromen-3-yl)prop-2-enamide is sourced from PubChem (CID 6127174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).