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

C24H24N4O5 — CID 46578887

IUPAC[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(C(=O)c3cn[nH]c3-c3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C24H24N4O5/c1-31-18-5-2-16(3-6-18)23(29)27-8-10-28(11-9-27)24(30)19-15-25-26-22(19)17-4-7-20-21(14-17)33-13-12-32-20/h2-7,14-15H,8-13H2,1H3,(H,25,26)
InChIKeyCUSYZMRRMHCHGV-UHFFFAOYSA-N
MW448.48 g/mol
LogP2.45
Rot. Bonds4

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

[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 46578887) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is [4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
PubChem CID46578887
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Name[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(C(=O)c3cn[nH]c3-c3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C24H24N4O5/c1-31-18-5-2-16(3-6-18)23(29)27-8-10-28(11-9-27)24(30)19-15-25-26-22(19)17-4-7-20-21(14-17)33-13-12-32-20/h2-7,14-15H,8-13H2,1H3,(H,25,26)
InChIKeyCUSYZMRRMHCHGV-UHFFFAOYSA-N
XLogP2.45
TPSA96.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-3-methylbutan-1-one
CID 24688372
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-(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-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 24642065
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 16594901
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole-4-carboxylic acid
CID 28948711
[4-(4-methoxyphenyl)phenyl]-morpholin-4-ylmethanone
CID 3530238
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide
CID 24660721
(3-ethylazetidin-1-yl)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methanone
CID 167850096
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone
CID 36939720
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 113079610
3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methanone
CID 119636197

Frequently Asked Questions

What is the IUPAC name of [4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone (CID 46578887) is [4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCN(C(=O)c3cn[nH]c3-c3ccc4c(c3)OCCO4)CC2)cc1.
What is the InChIKey of [4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is CUSYZMRRMHCHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-31-18-5-2-16(3-6-18)23(29)27-8-10-28(11-9-27)24(30)19-15-25-26-22(19)17-4-7-20-21(14-17)33-13-12-32-20/h2-7,14-15H,8-13H2,1H3,(H,25,26).
What are the key properties of [4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone?
[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 448.48 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 46578887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).