(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide

C22H29N5O2 — CID 9488301

IUPAC(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)N(C)CC(=O)N1CCN(C)CC1
InChIInChI=1S/C22H29N5O2/c1-17-20(18(2)27(23-17)19-8-6-5-7-9-19)10-11-21(28)25(4)16-22(29)26-14-12-24(3)13-15-26/h5-11H,12-16H2,1-4H3/b11-10+
InChIKeyZIDQSHBBVPFHDS-ZHACJKMWSA-N
MW395.51 g/mol
LogP1.73
Rot. Bonds5

About (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide

(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide (PubChem CID 9488301) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide
PubChem CID9488301
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)N(C)CC(=O)N1CCN(C)CC1
InChIInChI=1S/C22H29N5O2/c1-17-20(18(2)27(23-17)19-8-6-5-7-9-19)10-11-21(28)25(4)16-22(29)26-14-12-24(3)13-15-26/h5-11H,12-16H2,1-4H3/b11-10+
InChIKeyZIDQSHBBVPFHDS-ZHACJKMWSA-N
XLogP1.73
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]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

(2-oxo-2-pyrrolidin-1-ylethyl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2667600
(E)-N-benzyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethylprop-2-enamide
CID 42997386
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 75266589
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxyethyl)-N-methylprop-2-enamide
CID 110886170
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 39566963
(E)-N-cyclopropyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 37484166
(Z)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 97428954
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 56531461
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 27027912
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 71953032
(E)-3-(4-cyanophenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide
CID 9118596
(E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-hydroxyiminobut-3-enoic acid
CID 10541113

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide (CID 9488301) is (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide is Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)N(C)CC(=O)N1CCN(C)CC1.
What is the InChIKey of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide?
The InChIKey is ZIDQSHBBVPFHDS-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-17-20(18(2)27(23-17)19-8-6-5-7-9-19)10-11-21(28)25(4)16-22(29)26-14-12-24(3)13-15-26/h5-11H,12-16H2,1-4H3/b11-10+.
What are the key properties of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide?
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide has a molecular weight of 395.51 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 9488301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).