[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]methanone

C23H23BrN4O3 — CID 31939445

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]methanone
SMILESCc1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cnn1-c1ccc(Br)cc1
InChIInChI=1S/C23H23BrN4O3/c1-16-20(13-25-28(16)19-5-3-18(24)4-6-19)23(29)27-10-8-26(9-11-27)14-17-2-7-21-22(12-17)31-15-30-21/h2-7,12-13H,8-11,14-15H2,1H3
InChIKeyLULXOIWLWRYJOV-UHFFFAOYSA-N
MW483.37 g/mol
LogP3.63
Rot. Bonds4

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]methanone (PubChem CID 31939445) has the molecular formula C23H23BrN4O3 and a molecular weight of 483.37 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]methanone
PubChem CID31939445
Molecular FormulaC23H23BrN4O3
Molecular Weight483.37 g/mol
Exact Mass482.10
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]methanone
SMILESCc1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cnn1-c1ccc(Br)cc1
InChIInChI=1S/C23H23BrN4O3/c1-16-20(13-25-28(16)19-5-3-18(24)4-6-19)23(29)27-10-8-26(9-11-27)14-17-2-7-21-22(12-17)31-15-30-21/h2-7,12-13H,8-11,14-15H2,1H3
InChIKeyLULXOIWLWRYJOV-UHFFFAOYSA-N
XLogP3.63
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.37
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-bromophenyl)-5-methylpyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone
CID 55718988
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 34405473
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 110854152
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 2738509
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone
CID 110854114
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 110854116
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethyl-5-methylthiophen-3-yl)methanone
CID 25236896
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone
CID 110392840
(4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 46422149
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone
CID 17463018
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-bromo-4-methoxythiophen-3-yl)methanone
CID 10694348
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-bromophenyl)prop-2-en-1-one
CID 1237612

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]methanone (CID 31939445) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]methanone is Cc1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cnn1-c1ccc(Br)cc1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]methanone?
The InChIKey is LULXOIWLWRYJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O3/c1-16-20(13-25-28(16)19-5-3-18(24)4-6-19)23(29)27-10-8-26(9-11-27)14-17-2-7-21-22(12-17)31-15-30-21/h2-7,12-13H,8-11,14-15H2,1H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]methanone has a molecular weight of 483.37 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]methanone is sourced from PubChem (CID 31939445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).