(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone

C20H25BrN4O2 — CID 56559612

IUPAC(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
SMILESCC(C)c1[nH]nc(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)c1Br
InChIInChI=1S/C20H25BrN4O2/c1-13(2)18-17(21)19(23-22-18)20(26)25-8-6-24(7-9-25)12-14-3-4-16-15(11-14)5-10-27-16/h3-4,11,13H,5-10,12H2,1-2H3,(H,22,23)
InChIKeyFUKVBPNVQAXTMC-UHFFFAOYSA-N
MW433.35 g/mol
LogP3.19
Rot. Bonds4

About (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone

(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone (PubChem CID 56559612) has the molecular formula C20H25BrN4O2 and a molecular weight of 433.35 g/mol. Its IUPAC name is (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
PubChem CID56559612
Molecular FormulaC20H25BrN4O2
Molecular Weight433.35 g/mol
Exact Mass432.12
IUPAC Name(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
SMILESCC(C)c1[nH]nc(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)c1Br
InChIInChI=1S/C20H25BrN4O2/c1-13(2)18-17(21)19(23-22-18)20(26)25-8-6-24(7-9-25)12-14-3-4-16-15(11-14)5-10-27-16/h3-4,11,13H,5-10,12H2,1-2H3,(H,22,23)
InChIKeyFUKVBPNVQAXTMC-UHFFFAOYSA-N
XLogP3.19
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

(5-bromothiophen-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
CID 39641838
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone
CID 31608304
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(thiadiazol-5-yl)methanone
CID 56814548
2-[[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid
CID 119906302
[4-(difluoromethylsulfanyl)phenyl]-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
CID 30946750
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(2-ethylsulfanyl-4-pyridinyl)methanone
CID 55996214
1-[5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone
CID 55825991
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 37211741
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone;hydrochloride
CID 45479147
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 8968454
[2-(difluoromethyl)-3H-benzimidazol-5-yl]-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone
CID 56516463
1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 56818085

Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone (CID 56559612) is (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone is CC(C)c1[nH]nc(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)c1Br.
What is the InChIKey of (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is FUKVBPNVQAXTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O2/c1-13(2)18-17(21)19(23-22-18)20(26)25-8-6-24(7-9-25)12-14-3-4-16-15(11-14)5-10-27-16/h3-4,11,13H,5-10,12H2,1-2H3,(H,22,23).
What are the key properties of (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone?
(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 433.35 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 56559612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).