1-[4-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-(hydroxymethyl)piperazin-1-yl]-2-(1H-pyrazol-5-yl)ethanone

C20H24N4O4 — CID 167912571

IUPAC1-[4-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-(hydroxymethyl)piperazin-1-yl]-2-(1H-pyrazol-5-yl)ethanone
SMILESO=C(Cc1ccn[nH]1)N1CCN(C(=O)c2ccc3c(c2)CCOC3)C(CO)C1
InChIInChI=1S/C20H24N4O4/c25-12-18-11-23(19(26)10-17-3-5-21-22-17)6-7-24(18)20(27)15-1-2-16-13-28-8-4-14(16)9-15/h1-3,5,9,18,25H,4,6-8,10-13H2,(H,21,22)
InChIKeyPBOOFNAJVVTLTM-UHFFFAOYSA-N
MW384.44 g/mol
LogP0.37
Rot. Bonds4

About 1-[4-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-(hydroxymethyl)piperazin-1-yl]-2-(1H-pyrazol-5-yl)ethanone

1-[4-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-(hydroxymethyl)piperazin-1-yl]-2-(1H-pyrazol-5-yl)ethanone (PubChem CID 167912571) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-(hydroxymethyl)piperazin-1-yl]-2-(1H-pyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-(hydroxymethyl)piperazin-1-yl]-2-(1H-pyrazol-5-yl)ethanone
PubChem CID167912571
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name1-[4-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-(hydroxymethyl)piperazin-1-yl]-2-(1H-pyrazol-5-yl)ethanone
SMILESO=C(Cc1ccn[nH]1)N1CCN(C(=O)c2ccc3c(c2)CCOC3)C(CO)C1
InChIInChI=1S/C20H24N4O4/c25-12-18-11-23(19(26)10-17-3-5-21-22-17)6-7-24(18)20(27)15-1-2-16-13-28-8-4-14(16)9-15/h1-3,5,9,18,25H,4,6-8,10-13H2,(H,21,22)
InChIKeyPBOOFNAJVVTLTM-UHFFFAOYSA-N
XLogP0.37
TPSA98.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylpiperazin-1-yl)-2-(1H-pyrazol-5-yl)ethanone
CID 84579292
2,3-dihydro-1H-inden-5-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66262411
2,3-dihydro-1H-inden-5-yl-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 124605887
1,3-dihydro-2-benzofuran-5-yl-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 55229921
3,4-dihydro-1H-isochromen-6-yl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 166244317
1-(3-hydroxypyrrolidin-1-yl)-2-(1H-pyrazol-5-yl)ethanone
CID 79139214
[2-(cyclopropylmethyl)-4-(1-fluorocyclopropanecarbonyl)piperazin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
CID 167853925
7-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
CID 146136015
[(3R)-3-(1H-pyrazol-5-yl)morpholin-4-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 124982330
1-[2-(hydroxymethyl)azepan-1-yl]-2-(1H-pyrazol-5-yl)ethanone
CID 116636251
1-[3-(1-hydroxycyclopropyl)piperidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone
CID 138379141
2-[4-(1,3-dihydro-2-benzofuran-5-carbonyl)piperazin-1-yl]acetic acid
CID 63733269

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-(hydroxymethyl)piperazin-1-yl]-2-(1H-pyrazol-5-yl)ethanone?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-(hydroxymethyl)piperazin-1-yl]-2-(1H-pyrazol-5-yl)ethanone (CID 167912571) is 1-[4-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-(hydroxymethyl)piperazin-1-yl]-2-(1H-pyrazol-5-yl)ethanone.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-(hydroxymethyl)piperazin-1-yl]-2-(1H-pyrazol-5-yl)ethanone?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-(hydroxymethyl)piperazin-1-yl]-2-(1H-pyrazol-5-yl)ethanone is O=C(Cc1ccn[nH]1)N1CCN(C(=O)c2ccc3c(c2)CCOC3)C(CO)C1.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-(hydroxymethyl)piperazin-1-yl]-2-(1H-pyrazol-5-yl)ethanone?
The InChIKey is PBOOFNAJVVTLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c25-12-18-11-23(19(26)10-17-3-5-21-22-17)6-7-24(18)20(27)15-1-2-16-13-28-8-4-14(16)9-15/h1-3,5,9,18,25H,4,6-8,10-13H2,(H,21,22).
What are the key properties of 1-[4-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-(hydroxymethyl)piperazin-1-yl]-2-(1H-pyrazol-5-yl)ethanone?
1-[4-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-(hydroxymethyl)piperazin-1-yl]-2-(1H-pyrazol-5-yl)ethanone has a molecular weight of 384.44 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-(hydroxymethyl)piperazin-1-yl]-2-(1H-pyrazol-5-yl)ethanone is sourced from PubChem (CID 167912571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).