3-(2,5-dimethoxyphenyl)-1-[2-(6-methylpyridine-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one

C21H23N3O4 — CID 3776328

IUPAC3-(2,5-dimethoxyphenyl)-1-[2-(6-methylpyridine-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(OC)c(C=CC(=O)N2CCCN2C(=O)c2cccc(C)n2)c1
InChIInChI=1S/C21H23N3O4/c1-15-6-4-7-18(22-15)21(26)24-13-5-12-23(24)20(25)11-8-16-14-17(27-2)9-10-19(16)28-3/h4,6-11,14H,5,12-13H2,1-3H3
InChIKeyHRRXXJCUXKZJTO-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.71
Rot. Bonds5

About 3-(2,5-dimethoxyphenyl)-1-[2-(6-methylpyridine-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one

3-(2,5-dimethoxyphenyl)-1-[2-(6-methylpyridine-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one (PubChem CID 3776328) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-1-[2-(6-methylpyridine-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-1-[2-(6-methylpyridine-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one
PubChem CID3776328
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name3-(2,5-dimethoxyphenyl)-1-[2-(6-methylpyridine-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(OC)c(C=CC(=O)N2CCCN2C(=O)c2cccc(C)n2)c1
InChIInChI=1S/C21H23N3O4/c1-15-6-4-7-18(22-15)21(26)24-13-5-12-23(24)20(25)11-8-16-14-17(27-2)9-10-19(16)28-3/h4,6-11,14H,5,12-13H2,1-3H3
InChIKeyHRRXXJCUXKZJTO-UHFFFAOYSA-N
XLogP2.71
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidine-1-carboxylate
CID 3726048
3-(2,5-dimethoxyphenyl)-1-[2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one
CID 3813705
2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]-N-methylpyrazolidine-1-carbothioamide
CID 4677410
(E)-3-(2,5-dimethoxyphenyl)-1-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one
CID 74227872
ethyl 4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutanoate
CID 3813620
N-[2-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-3-methylbenzamide
CID 3496994
(E)-3-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 51058065
methyl 6-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-6-oxohexanoate
CID 3671097
1-[2-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)pyrazolidin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 3816010
N-[2-[2-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 74227437
(E)-3-(2,5-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 2597877
2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide
CID 3752895

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-1-[2-(6-methylpyridine-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-1-[2-(6-methylpyridine-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one (CID 3776328) is 3-(2,5-dimethoxyphenyl)-1-[2-(6-methylpyridine-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-1-[2-(6-methylpyridine-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-1-[2-(6-methylpyridine-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one is COc1ccc(OC)c(C=CC(=O)N2CCCN2C(=O)c2cccc(C)n2)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-1-[2-(6-methylpyridine-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one?
The InChIKey is HRRXXJCUXKZJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-15-6-4-7-18(22-15)21(26)24-13-5-12-23(24)20(25)11-8-16-14-17(27-2)9-10-19(16)28-3/h4,6-11,14H,5,12-13H2,1-3H3.
What are the key properties of 3-(2,5-dimethoxyphenyl)-1-[2-(6-methylpyridine-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one?
3-(2,5-dimethoxyphenyl)-1-[2-(6-methylpyridine-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one has a molecular weight of 381.43 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-1-[2-(6-methylpyridine-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 3776328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).