1-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one

C21H26N4O4 — CID 24688372

IUPAC1-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(C(=O)c2cn[nH]c2-c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H26N4O4/c1-14(2)11-19(26)24-5-7-25(8-6-24)21(27)16-13-22-23-20(16)15-3-4-17-18(12-15)29-10-9-28-17/h3-4,12-14H,5-11H2,1-2H3,(H,22,23)
InChIKeyPZFLZDYSOWZPMG-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.18
Rot. Bonds4

About 1-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one

1-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 24688372) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID24688372
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name1-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(C(=O)c2cn[nH]c2-c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H26N4O4/c1-14(2)11-19(26)24-5-7-25(8-6-24)21(27)16-13-22-23-20(16)15-3-4-17-18(12-15)29-10-9-28-17/h3-4,12-14H,5-11H2,1-2H3,(H,22,23)
InChIKeyPZFLZDYSOWZPMG-UHFFFAOYSA-N
XLogP2.18
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]acetamide
CID 24641860
[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 46578887
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 24642065
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methanone
CID 24594848
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 16594901
1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-methylbutan-1-one
CID 110363875
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole-4-carboxylic acid
CID 28948711
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(ethylamino)-1-oxopropan-2-yl]-1H-pyrazole-4-carboxamide
CID 24595734
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide
CID 24633339
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-1H-pyrazole-4-carboxamide
CID 30538790
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(furan-2-yl)ethyl]-1H-pyrazole-4-carboxamide
CID 94566157
[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-morpholin-4-ylmethanone
CID 25341652

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one (CID 24688372) is 1-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCN(C(=O)c2cn[nH]c2-c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is PZFLZDYSOWZPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-14(2)11-19(26)24-5-7-25(8-6-24)21(27)16-13-22-23-20(16)15-3-4-17-18(12-15)29-10-9-28-17/h3-4,12-14H,5-11H2,1-2H3,(H,22,23).
What are the key properties of 1-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one?
1-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 398.46 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 24688372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).