2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide

C25H24N4O2 — CID 5106287

IUPAC2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccc(OCC)cc1C
InChIInChI=1S/C25H24N4O2/c1-4-13-27-25(30)19(16-26)15-20-17-29(21-9-7-6-8-10-21)28-24(20)23-12-11-22(31-5-2)14-18(23)3/h4,6-12,14-15,17H,1,5,13H2,2-3H3,(H,27,30)
InChIKeyWKFLPXWBGQNYTF-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.46
Rot. Bonds8

About 2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide

2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide (PubChem CID 5106287) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide
PubChem CID5106287
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccc(OCC)cc1C
InChIInChI=1S/C25H24N4O2/c1-4-13-27-25(30)19(16-26)15-20-17-29(21-9-7-6-8-10-21)28-24(20)23-12-11-22(31-5-2)14-18(23)3/h4,6-12,14-15,17H,1,5,13H2,2-3H3,(H,27,30)
InChIKeyWKFLPXWBGQNYTF-UHFFFAOYSA-N
XLogP4.46
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-methyl-3-[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 4689843
2-cyano-N-(2-methoxyethyl)-3-[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 5065711
(E)-2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6521659
(E)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 6182348
(E)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 6522055
2-cyano-3-[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide
CID 4700033
(E)-2-cyano-N-cyclohexyl-3-[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 6073696
(Z)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6043631
3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-prop-2-enylprop-2-enamide
CID 4700489
(E)-2-cyano-3-[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 27300632
2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide
CID 4700178
(E)-3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-prop-2-enylprop-2-enamide
CID 18829970

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide?
The IUPAC name of 2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide (CID 5106287) is 2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for 2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide?
The canonical SMILES for 2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide is C=CCNC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccc(OCC)cc1C.
What is the InChIKey of 2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide?
The InChIKey is WKFLPXWBGQNYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-4-13-27-25(30)19(16-26)15-20-17-29(21-9-7-6-8-10-21)28-24(20)23-12-11-22(31-5-2)14-18(23)3/h4,6-12,14-15,17H,1,5,13H2,2-3H3,(H,27,30).
What are the key properties of 2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide?
2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide has a molecular weight of 412.49 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 5106287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).