[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone

C22H29N5O3 — CID 24790360

IUPAC[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCCC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)n[nH]1
InChIInChI=1S/C22H29N5O3/c1-16-11-19(24-23-16)22(28)27-6-2-3-18(14-27)26-9-7-25(8-10-26)13-17-4-5-20-21(12-17)30-15-29-20/h4-5,11-12,18H,2-3,6-10,13-15H2,1H3,(H,23,24)
InChIKeyUHPAMQOWSPONMB-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.87
Rot. Bonds4

About [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone

[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (PubChem CID 24790360) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
PubChem CID24790360
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCCC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)n[nH]1
InChIInChI=1S/C22H29N5O3/c1-16-11-19(24-23-16)22(28)27-6-2-3-18(14-27)26-9-7-25(8-10-26)13-17-4-5-20-21(12-17)30-15-29-20/h4-5,11-12,18H,2-3,6-10,13-15H2,1H3,(H,23,24)
InChIKeyUHPAMQOWSPONMB-UHFFFAOYSA-N
XLogP1.87
TPSA73.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(tert-butyl)-1-methyl-1H-pyrazole-5-carboxamide
CID 2811299
Benzo[1,3]dioxole-5-carboxylic acid [2-(3,5-dimethyl-pyrazol-1-yl)-propyl]-amide
CID 6499837
3-(1,3-benzodioxol-5-yl)-N'-{(E)-[4-(dimethylamino)phenyl]methylidene}-1H-pyrazole-5-carbohydrazide
CID 9619635
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 1833503
N-[(E)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-5-methyl-1H-pyrazole-3-carboxamide
CID 1928873
(5E)-N-(1,3-benzodioxol-5-ylmethyl)-5-(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)-1,2-dihydropyrazole-3-carboxamide
CID 2037906
3-(1,3-benzodioxol-5-yl)-N'-[(E)-phenylmethylidene]-1H-pyrazole-5-carbohydrazide
CID 6889221
3(1,3-Benzodioxol-5-YL)-N'-(3,4-DI-meo-benzylidene)-1H-pyrazole-5-carbohydrazide
CID 9663567
1-(3-Phenyl-1H-pyrazole-5-carbonyl)-4-(3,4,5-trimethoxybenzoyl)piperazine
CID 20910946
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxo-2H,6H,7H-pyrazolo[3,4-D]pyridazin-6-YL]propanamide
CID 20919864
1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}piperazine
CID 24790109
N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]cyclopropanecarboxamide
CID 168273893

Frequently Asked Questions

What is the IUPAC name of [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (CID 24790360) is [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is Cc1cc(C(=O)N2CCCC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)n[nH]1.
What is the InChIKey of [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The InChIKey is UHPAMQOWSPONMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-16-11-19(24-23-16)22(28)27-6-2-3-18(14-27)26-9-7-25(8-10-26)13-17-4-5-20-21(12-17)30-15-29-20/h4-5,11-12,18H,2-3,6-10,13-15H2,1H3,(H,23,24).
What are the key properties of [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone has a molecular weight of 411.51 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 24790360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).