N-[2-[1-[(E)-2-methylbut-2-enyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide

C21H26N4O3 — CID 24793943

IUPACN-[2-[1-[(E)-2-methylbut-2-enyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESC/C=C(\C)CN1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H26N4O3/c1-3-15(2)13-24-10-7-17(8-11-24)25-20(6-9-22-25)23-21(26)16-4-5-18-19(12-16)28-14-27-18/h3-6,9,12,17H,7-8,10-11,13-14H2,1-2H3,(H,23,26)/b15-3+
InChIKeyFBKLAJJHSWYRIQ-CRKCGEKBSA-N
MW382.46 g/mol
LogP3.47
Rot. Bonds5

About N-[2-[1-[(E)-2-methylbut-2-enyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide

N-[2-[1-[(E)-2-methylbut-2-enyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 24793943) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[2-[1-[(E)-2-methylbut-2-enyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[1-[(E)-2-methylbut-2-enyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID24793943
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC NameN-[2-[1-[(E)-2-methylbut-2-enyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESC/C=C(\C)CN1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H26N4O3/c1-3-15(2)13-24-10-7-17(8-11-24)25-20(6-9-22-25)23-21(26)16-4-5-18-19(12-16)28-14-27-18/h3-6,9,12,17H,7-8,10-11,13-14H2,1-2H3,(H,23,26)/b15-3+
InChIKeyFBKLAJJHSWYRIQ-CRKCGEKBSA-N
XLogP3.47
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-methylbenzyl)-1H-pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 1510954
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)benzo[d][1,3]dioxole-5-carboxamide
CID 46886477
3-[2-(1,3-benzodioxol-5-yl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 122177981
ethyl {3-[(1,3-benzodioxol-5-ylcarbonyl)amino]-1H-pyrazol-1-yl}acetate
CID 5303478
(5R,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135567082
5-Benzo[1,3]dioxol-5-yl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid sec-butylamide
CID 650644
N-(1-benzyl-1H-pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide
CID 1509196
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl)acetamide
CID 3241462
N-{1-[1-(4-ethylbenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-1,3-benzodioxole-5-carboxamide
CID 24790597
N-{1-[1-(3-methylbutyl)-4-piperidinyl]-1H-pyrazol-5-yl}-1,3-benzodioxole-5-carboxamide
CID 24791191
4-methoxy-N-[2-[1-(oxolane-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]benzamide
CID 24791316
N-{1-[1-(3-methoxybenzoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-phenoxypropanamide
CID 24791326

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(E)-2-methylbut-2-enyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[1-[(E)-2-methylbut-2-enyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (CID 24793943) is N-[2-[1-[(E)-2-methylbut-2-enyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[1-[(E)-2-methylbut-2-enyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[1-[(E)-2-methylbut-2-enyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is C/C=C(\C)CN1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-[2-[1-[(E)-2-methylbut-2-enyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is FBKLAJJHSWYRIQ-CRKCGEKBSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-3-15(2)13-24-10-7-17(8-11-24)25-20(6-9-22-25)23-21(26)16-4-5-18-19(12-16)28-14-27-18/h3-6,9,12,17H,7-8,10-11,13-14H2,1-2H3,(H,23,26)/b15-3+.
What are the key properties of N-[2-[1-[(E)-2-methylbut-2-enyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
N-[2-[1-[(E)-2-methylbut-2-enyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(E)-2-methylbut-2-enyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 24793943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).