1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione

C26H30N4O3 — CID 17395197

IUPAC1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(c2ccccc2)=N1)N1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C26H30N4O3/c31-25(8-9-26(32)30-12-10-23(27-30)21-4-2-1-3-5-21)29-15-13-28(14-16-29)19-20-6-7-24-22(18-20)11-17-33-24/h1-7,18H,8-17,19H2
InChIKeyBVLHNKWUOQORHJ-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.68
Rot. Bonds6

About 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione

1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione (PubChem CID 17395197) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
PubChem CID17395197
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(c2ccccc2)=N1)N1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C26H30N4O3/c31-25(8-9-26(32)30-12-10-23(27-30)21-4-2-1-3-5-21)29-15-13-28(14-16-29)19-20-6-7-24-22(18-20)11-17-33-24/h1-7,18H,8-17,19H2
InChIKeyBVLHNKWUOQORHJ-UHFFFAOYSA-N
XLogP2.68
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione with MolForge

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Related Compounds

N-[3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]benzamide
CID 31607056
2-[3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 46613288
2-[[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid
CID 119906302
1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 37314461
5-(1,3-benzothiazol-2-yl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]pentan-1-one
CID 17455873
2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 56810771
1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
CID 55650266
1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46673776
2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 9126871
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propan-1-one
CID 37211580
1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 56818085
4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 8500127

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione?
The IUPAC name of 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione (CID 17395197) is 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione?
The canonical SMILES for 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione is O=C(CCC(=O)N1CCC(c2ccccc2)=N1)N1CCN(Cc2ccc3c(c2)CCO3)CC1.
What is the InChIKey of 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione?
The InChIKey is BVLHNKWUOQORHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c31-25(8-9-26(32)30-12-10-23(27-30)21-4-2-1-3-5-21)29-15-13-28(14-16-29)19-20-6-7-24-22(18-20)11-17-33-24/h1-7,18H,8-17,19H2.
What are the key properties of 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione?
1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione has a molecular weight of 446.55 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione is sourced from PubChem (CID 17395197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).