(E)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

C25H27N5O2 — CID 78835385

IUPAC(E)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESCN(C)c1ccc(Cn2nccc2NC(=O)/C=C/c2ccc(N3CCCC3=O)cc2)cc1
InChIInChI=1S/C25H27N5O2/c1-28(2)21-10-7-20(8-11-21)18-30-23(15-16-26-30)27-24(31)14-9-19-5-12-22(13-6-19)29-17-3-4-25(29)32/h5-16H,3-4,17-18H2,1-2H3,(H,27,31)/b14-9+
InChIKeyWFWNTUKCCYKNKY-NTEUORMPSA-N
MW429.52 g/mol
LogP3.78
Rot. Bonds7

About (E)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

(E)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (PubChem CID 78835385) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is (E)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
PubChem CID78835385
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name(E)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESCN(C)c1ccc(Cn2nccc2NC(=O)/C=C/c2ccc(N3CCCC3=O)cc2)cc1
InChIInChI=1S/C25H27N5O2/c1-28(2)21-10-7-20(8-11-21)18-30-23(15-16-26-30)27-24(31)14-9-19-5-12-22(13-6-19)29-17-3-4-25(29)32/h5-16H,3-4,17-18H2,1-2H3,(H,27,31)/b14-9+
InChIKeyWFWNTUKCCYKNKY-NTEUORMPSA-N
XLogP3.78
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-(diethylamino)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 46410099
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 86883847
N-[4-(methylsulfanylmethyl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 72685032
(E)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 41225197
N-(2-benzylpyrazol-3-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 55537547
(E)-N-(2-methylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 17439134
(E)-3-(3-chloro-4-methylphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 8748149
(E)-3-(4-fluorophenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 8716549
N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 9305669
(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 46698969
(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
CID 39002604
(E)-N-(4-chloro-2-methylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 46699334

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (CID 78835385) is (E)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is CN(C)c1ccc(Cn2nccc2NC(=O)/C=C/c2ccc(N3CCCC3=O)cc2)cc1.
What is the InChIKey of (E)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The InChIKey is WFWNTUKCCYKNKY-NTEUORMPSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-28(2)21-10-7-20(8-11-21)18-30-23(15-16-26-30)27-24(31)14-9-19-5-12-22(13-6-19)29-17-3-4-25(29)32/h5-16H,3-4,17-18H2,1-2H3,(H,27,31)/b14-9+.
What are the key properties of (E)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
(E)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 429.52 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 78835385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).