N-[2-[2-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-phenylacetamide

C24H27N3O5 — CID 74227437

IUPACN-[2-[2-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)N2CCCN2C(=O)CNC(=O)Cc2ccccc2)c1
InChIInChI=1S/C24H27N3O5/c1-31-20-10-11-21(32-2)19(16-20)9-12-23(29)26-13-6-14-27(26)24(30)17-25-22(28)15-18-7-4-3-5-8-18/h3-5,7-12,16H,6,13-15,17H2,1-2H3,(H,25,28)/b12-9+
InChIKeyGBYJNTSTSKKMOS-FMIVXFBMSA-N
MW437.50 g/mol
LogP2.05
Rot. Bonds8

About N-[2-[2-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-phenylacetamide

N-[2-[2-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-phenylacetamide (PubChem CID 74227437) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[2-[2-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-[2-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
PubChem CID74227437
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC NameN-[2-[2-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)N2CCCN2C(=O)CNC(=O)Cc2ccccc2)c1
InChIInChI=1S/C24H27N3O5/c1-31-20-10-11-21(32-2)19(16-20)9-12-23(29)26-13-6-14-27(26)24(30)17-25-22(28)15-18-7-4-3-5-8-18/h3-5,7-12,16H,6,13-15,17H2,1-2H3,(H,25,28)/b12-9+
InChIKeyGBYJNTSTSKKMOS-FMIVXFBMSA-N
XLogP2.05
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-3-methylbenzamide
CID 3496994
methyl 2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidine-1-carboxylate
CID 3726048
methyl 6-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-6-oxohexanoate
CID 3671097
ethyl 4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutanoate
CID 3813620
2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]-N-methylpyrazolidine-1-carbothioamide
CID 4677410
3-(2,5-dimethoxyphenyl)-1-[2-(6-methylpyridine-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one
CID 3776328
(E)-3-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 51058065
2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide
CID 3752895
3-(2,5-dimethoxyphenyl)-1-[2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one
CID 3813705
(E)-3-(2,5-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 2597877
8-[4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 4254265
N-[2-[2-(5-methyl-1,2-oxazole-3-carbonyl)pyrazolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 3857154

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-phenylacetamide?
The IUPAC name of N-[2-[2-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-phenylacetamide (CID 74227437) is N-[2-[2-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-phenylacetamide.
What is the SMILES notation for N-[2-[2-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-phenylacetamide?
The canonical SMILES for N-[2-[2-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-phenylacetamide is COc1ccc(OC)c(/C=C/C(=O)N2CCCN2C(=O)CNC(=O)Cc2ccccc2)c1.
What is the InChIKey of N-[2-[2-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-phenylacetamide?
The InChIKey is GBYJNTSTSKKMOS-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-31-20-10-11-21(32-2)19(16-20)9-12-23(29)26-13-6-14-27(26)24(30)17-25-22(28)15-18-7-4-3-5-8-18/h3-5,7-12,16H,6,13-15,17H2,1-2H3,(H,25,28)/b12-9+.
What are the key properties of N-[2-[2-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-phenylacetamide?
N-[2-[2-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-phenylacetamide has a molecular weight of 437.50 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-phenylacetamide is sourced from PubChem (CID 74227437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).