(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(pyrazolo[1,5-a]pyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one

C22H20N4O4 — CID 71797859

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(pyrazolo[1,5-a]pyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(C(=O)c2cnn3ccccc23)CC1
InChIInChI=1S/C22H20N4O4/c27-21(7-5-16-4-6-19-20(13-16)30-15-29-19)24-9-11-25(12-10-24)22(28)17-14-23-26-8-2-1-3-18(17)26/h1-8,13-14H,9-12,15H2/b7-5+
InChIKeyYMKBAGCWKJNTFI-FNORWQNLSA-N
MW404.43 g/mol
LogP2.06
Rot. Bonds3

About (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(pyrazolo[1,5-a]pyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(pyrazolo[1,5-a]pyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 71797859) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(pyrazolo[1,5-a]pyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(pyrazolo[1,5-a]pyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID71797859
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(pyrazolo[1,5-a]pyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(C(=O)c2cnn3ccccc23)CC1
InChIInChI=1S/C22H20N4O4/c27-21(7-5-16-4-6-19-20(13-16)30-15-29-19)24-9-11-25(12-10-24)22(28)17-14-23-26-8-2-1-3-18(17)26/h1-8,13-14H,9-12,15H2/b7-5+
InChIKeyYMKBAGCWKJNTFI-FNORWQNLSA-N
XLogP2.06
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 883195
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8991238
3-(1,3-benzodioxol-5-yl)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]prop-2-en-1-one
CID 4876747
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 122347617
ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 881665
3-(1,3-benzodioxol-5-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 4881864
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]prop-2-en-1-one
CID 171357151
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 121198344
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 11471237
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one
CID 2551846
6-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione
CID 2362040

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(pyrazolo[1,5-a]pyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(pyrazolo[1,5-a]pyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one (CID 71797859) is (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(pyrazolo[1,5-a]pyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(pyrazolo[1,5-a]pyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(pyrazolo[1,5-a]pyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(C(=O)c2cnn3ccccc23)CC1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(pyrazolo[1,5-a]pyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is YMKBAGCWKJNTFI-FNORWQNLSA-N. The full InChI is InChI=1S/C22H20N4O4/c27-21(7-5-16-4-6-19-20(13-16)30-15-29-19)24-9-11-25(12-10-24)22(28)17-14-23-26-8-2-1-3-18(17)26/h1-8,13-14H,9-12,15H2/b7-5+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(pyrazolo[1,5-a]pyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(pyrazolo[1,5-a]pyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 404.43 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(pyrazolo[1,5-a]pyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 71797859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).