1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4H-chromeno[3,4-d]pyrazol-1-yl)ethanone

C24H24N4O4 — CID 5309185

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4H-chromeno[3,4-d]pyrazol-1-yl)ethanone
SMILESO=C(Cn1ncc2c1-c1ccccc1OC2)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H24N4O4/c29-23(14-28-24-18(12-25-28)15-30-20-4-2-1-3-19(20)24)27-9-7-26(8-10-27)13-17-5-6-21-22(11-17)32-16-31-21/h1-6,11-12H,7-10,13-16H2
InChIKeyJEKXJNHMXUCZOZ-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.52
Rot. Bonds4

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4H-chromeno[3,4-d]pyrazol-1-yl)ethanone

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4H-chromeno[3,4-d]pyrazol-1-yl)ethanone (PubChem CID 5309185) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4H-chromeno[3,4-d]pyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4H-chromeno[3,4-d]pyrazol-1-yl)ethanone
PubChem CID5309185
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4H-chromeno[3,4-d]pyrazol-1-yl)ethanone
SMILESO=C(Cn1ncc2c1-c1ccccc1OC2)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H24N4O4/c29-23(14-28-24-18(12-25-28)15-30-20-4-2-1-3-19(20)24)27-9-7-26(8-10-27)13-17-5-6-21-22(11-17)32-16-31-21/h1-6,11-12H,7-10,13-16H2
InChIKeyJEKXJNHMXUCZOZ-UHFFFAOYSA-N
XLogP2.52
TPSA69.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[(2-fluorophenyl)methyl]-1,3-diazinan-1-yl]-2-(8-methyl-4H-chromeno[4,3-c]pyrazol-1-yl)ethanone
CID 5307758
2-(4H-chromeno[3,4-d]pyrazol-1-yl)-1-(2,3-dihydroindol-1-yl)ethanone
CID 5307830
2-(4H-chromeno[3,4-d]pyrazol-1-yl)-N,N-diethylacetamide
CID 5307988
Ethyl 4-(2-{1H,4H-chromeno[4,3-C]pyrazol-1-YL}acetyl)piperazine-1-carboxylate
CID 5308791
2-{8-Methyl-1H,4H-chromeno[4,3-C]pyrazol-1-YL}-N-phenyl-N-(prop-2-EN-1-YL)acetamide
CID 9550937
2-{8-Methyl-1H,4H-chromeno[4,3-C]pyrazol-1-YL}-1-[3-methyl-4-(3-methylphenyl)piperazin-1-YL]ethan-1-one
CID 16010628
2-{1H,4H-Chromeno[4,3-C]pyrazol-1-YL}-1-[4-(2-fluorophenyl)piperazin-1-YL]ethan-1-one
CID 16010667
2-{[3-(1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-1,2-oxazinane
CID 16189143
1-(1,3-benzodioxol-5-ylmethyl)-4-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperazine
CID 16192037
(E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;hydrochloride
CID 16196078
1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}piperazine
CID 24790109
N-[2-(dimethylamino)ethyl]-N-ethyl-2-(8-methyl-4H-chromeno[3,4-d]pyrazol-1-yl)acetamide
CID 5307600

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4H-chromeno[3,4-d]pyrazol-1-yl)ethanone?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4H-chromeno[3,4-d]pyrazol-1-yl)ethanone (CID 5309185) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4H-chromeno[3,4-d]pyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4H-chromeno[3,4-d]pyrazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4H-chromeno[3,4-d]pyrazol-1-yl)ethanone is O=C(Cn1ncc2c1-c1ccccc1OC2)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4H-chromeno[3,4-d]pyrazol-1-yl)ethanone?
The InChIKey is JEKXJNHMXUCZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c29-23(14-28-24-18(12-25-28)15-30-20-4-2-1-3-19(20)24)27-9-7-26(8-10-27)13-17-5-6-21-22(11-17)32-16-31-21/h1-6,11-12H,7-10,13-16H2.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4H-chromeno[3,4-d]pyrazol-1-yl)ethanone?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4H-chromeno[3,4-d]pyrazol-1-yl)ethanone has a molecular weight of 432.48 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4H-chromeno[3,4-d]pyrazol-1-yl)ethanone is sourced from PubChem (CID 5309185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).