1-[3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone

C25H29N3O5 — CID 42844686

IUPAC1-[3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
SMILESCOc1ccc(C2=NN(C(=O)CN3CCCCC3)C(c3ccc4c(c3)OCO4)C2)c(OC)c1
InChIInChI=1S/C25H29N3O5/c1-30-18-7-8-19(23(13-18)31-2)20-14-21(17-6-9-22-24(12-17)33-16-32-22)28(26-20)25(29)15-27-10-4-3-5-11-27/h6-9,12-13,21H,3-5,10-11,14-16H2,1-2H3
InChIKeyNZKCNVZIBUHHPM-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.60
Rot. Bonds6

About 1-[3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone

1-[3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone (PubChem CID 42844686) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
PubChem CID42844686
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name1-[3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
SMILESCOc1ccc(C2=NN(C(=O)CN3CCCCC3)C(c3ccc4c(c3)OCO4)C2)c(OC)c1
InChIInChI=1S/C25H29N3O5/c1-30-18-7-8-19(23(13-18)31-2)20-14-21(17-6-9-22-24(12-17)33-16-32-22)28(26-20)25(29)15-27-10-4-3-5-11-27/h6-9,12-13,21H,3-5,10-11,14-16H2,1-2H3
InChIKeyNZKCNVZIBUHHPM-UHFFFAOYSA-N
XLogP3.60
TPSA72.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 93227291
1-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 46029958
1-[3,5-bis(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 42844870
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93227294
1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93228961
1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 46031045
1-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93228655
1-[5-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 46029963
1-[3,5-bis(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 42682780
ethyl (3R)-1-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 93226492
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone
CID 93227310
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 93227265

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone (CID 42844686) is 1-[3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone is COc1ccc(C2=NN(C(=O)CN3CCCCC3)C(c3ccc4c(c3)OCO4)C2)c(OC)c1.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone?
The InChIKey is NZKCNVZIBUHHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-30-18-7-8-19(23(13-18)31-2)20-14-21(17-6-9-22-24(12-17)33-16-32-22)28(26-20)25(29)15-27-10-4-3-5-11-27/h6-9,12-13,21H,3-5,10-11,14-16H2,1-2H3.
What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone?
1-[3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone has a molecular weight of 451.52 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 42844686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).