[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2,5-dimethylphenyl)-3-phenylpyrazol-5-yl]methanone

C30H30N4O3 — CID 42754708

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2,5-dimethylphenyl)-3-phenylpyrazol-5-yl]methanone
SMILESCc1ccc(C)c(-n2nc(-c3ccccc3)cc2C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C30H30N4O3/c1-21-8-9-22(2)26(16-21)34-27(18-25(31-34)24-6-4-3-5-7-24)30(35)33-14-12-32(13-15-33)19-23-10-11-28-29(17-23)37-20-36-28/h3-11,16-18H,12-15,19-20H2,1-2H3
InChIKeyKIFXJXHDYGPTKL-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.84
Rot. Bonds5

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2,5-dimethylphenyl)-3-phenylpyrazol-5-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2,5-dimethylphenyl)-3-phenylpyrazol-5-yl]methanone (PubChem CID 42754708) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2,5-dimethylphenyl)-3-phenylpyrazol-5-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2,5-dimethylphenyl)-3-phenylpyrazol-5-yl]methanone
PubChem CID42754708
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2,5-dimethylphenyl)-3-phenylpyrazol-5-yl]methanone
SMILESCc1ccc(C)c(-n2nc(-c3ccccc3)cc2C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C30H30N4O3/c1-21-8-9-22(2)26(16-21)34-27(18-25(31-34)24-6-4-3-5-7-24)30(35)33-14-12-32(13-15-33)19-23-10-11-28-29(17-23)37-20-36-28/h3-11,16-18H,12-15,19-20H2,1-2H3
InChIKeyKIFXJXHDYGPTKL-UHFFFAOYSA-N
XLogP4.84
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2,5-dimethylphenyl)-3-phenylpyrazol-5-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-3-phenylpyrazole-5-carboxamide
CID 42754707
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone
CID 42759340
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]methanone
CID 3503618
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-(2,5-dimethylphenyl)-3-phenylpyrazol-5-yl]methanone
CID 7265359
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone
CID 3297347
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-phenyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 42752701
[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]-(1,5-dimethylpyrazol-3-yl)methanone
CID 2738509
[1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)pyrazol-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 3971984
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone
CID 3981821
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-yl]methanone
CID 42877320
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methylindol-2-yl)methanone
CID 6733619

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2,5-dimethylphenyl)-3-phenylpyrazol-5-yl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2,5-dimethylphenyl)-3-phenylpyrazol-5-yl]methanone (CID 42754708) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2,5-dimethylphenyl)-3-phenylpyrazol-5-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2,5-dimethylphenyl)-3-phenylpyrazol-5-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2,5-dimethylphenyl)-3-phenylpyrazol-5-yl]methanone is Cc1ccc(C)c(-n2nc(-c3ccccc3)cc2C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2,5-dimethylphenyl)-3-phenylpyrazol-5-yl]methanone?
The InChIKey is KIFXJXHDYGPTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-21-8-9-22(2)26(16-21)34-27(18-25(31-34)24-6-4-3-5-7-24)30(35)33-14-12-32(13-15-33)19-23-10-11-28-29(17-23)37-20-36-28/h3-11,16-18H,12-15,19-20H2,1-2H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2,5-dimethylphenyl)-3-phenylpyrazol-5-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2,5-dimethylphenyl)-3-phenylpyrazol-5-yl]methanone has a molecular weight of 494.60 g/mol, XLogP of 4.84, 5 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-(2,5-dimethylphenyl)-3-phenylpyrazol-5-yl]methanone is sourced from PubChem (CID 42754708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).