(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enamide

C25H27N5O2 — CID 55484568

IUPAC(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enamide
SMILESCc1ccc(Cn2nc(C)c(/C=C/C(=O)Nc3ccc(N4CCNC4=O)cc3)c2C)cc1
InChIInChI=1S/C25H27N5O2/c1-17-4-6-20(7-5-17)16-30-19(3)23(18(2)28-30)12-13-24(31)27-21-8-10-22(11-9-21)29-15-14-26-25(29)32/h4-13H,14-16H2,1-3H3,(H,26,32)(H,27,31)/b13-12+
InChIKeyXUMDFJNNOZEXSU-OUKQBFOZSA-N
MW429.52 g/mol
LogP4.04
Rot. Bonds6

About (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enamide

(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enamide (PubChem CID 55484568) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enamide
PubChem CID55484568
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enamide
SMILESCc1ccc(Cn2nc(C)c(/C=C/C(=O)Nc3ccc(N4CCNC4=O)cc3)c2C)cc1
InChIInChI=1S/C25H27N5O2/c1-17-4-6-20(7-5-17)16-30-19(3)23(18(2)28-30)12-13-24(31)27-21-8-10-22(11-9-21)29-15-14-26-25(29)32/h4-13H,14-16H2,1-3H3,(H,26,32)(H,27,31)/b13-12+
InChIKeyXUMDFJNNOZEXSU-OUKQBFOZSA-N
XLogP4.04
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2-iodophenyl)prop-2-enamide
CID 26274134
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid
CID 3838115
3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-(4-fluorophenyl)prop-2-enamide
CID 832036
N-cyclopentyl-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 4780842
2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]propanamide
CID 134045724
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 4785259
(E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 55727209
(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]prop-2-enamide
CID 25410622
3-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 24600346
(E)-N-[4-(2-oxoimidazolidin-1-yl)phenyl]-3-pyridin-3-ylprop-2-enamide
CID 134048303
(E)-3-(4-ethoxyphenyl)-N-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enamide
CID 46525062
N-[3-(3-cyanopropoxy)phenyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 75903844

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enamide (CID 55484568) is (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enamide is Cc1ccc(Cn2nc(C)c(/C=C/C(=O)Nc3ccc(N4CCNC4=O)cc3)c2C)cc1.
What is the InChIKey of (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enamide?
The InChIKey is XUMDFJNNOZEXSU-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-17-4-6-20(7-5-17)16-30-19(3)23(18(2)28-30)12-13-24(31)27-21-8-10-22(11-9-21)29-15-14-26-25(29)32/h4-13H,14-16H2,1-3H3,(H,26,32)(H,27,31)/b13-12+.
What are the key properties of (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enamide?
(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 429.52 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 55484568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).