N-(1-butylpiperidin-4-yl)-N'-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]oxamide

C21H36N6O2 — CID 75392019

IUPACN-(1-butylpiperidin-4-yl)-N'-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]oxamide
SMILESCCCCN1CCC(NC(=O)C(=O)Nc2ccnn2C2CCN(CC)CC2)CC1
InChIInChI=1S/C21H36N6O2/c1-3-5-12-26-13-7-17(8-14-26)23-20(28)21(29)24-19-6-11-22-27(19)18-9-15-25(4-2)16-10-18/h6,11,17-18H,3-5,7-10,12-16H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyIQUDRKIGFYKIAA-UHFFFAOYSA-N
MW404.56 g/mol
LogP1.86
Rot. Bonds7

About N-(1-butylpiperidin-4-yl)-N'-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]oxamide

N-(1-butylpiperidin-4-yl)-N'-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]oxamide (PubChem CID 75392019) has the molecular formula C21H36N6O2 and a molecular weight of 404.56 g/mol. Its IUPAC name is N-(1-butylpiperidin-4-yl)-N'-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]oxamide.

Molecular Properties

Compound NameN-(1-butylpiperidin-4-yl)-N'-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]oxamide
PubChem CID75392019
Molecular FormulaC21H36N6O2
Molecular Weight404.56 g/mol
Exact Mass404.29
IUPAC NameN-(1-butylpiperidin-4-yl)-N'-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]oxamide
SMILESCCCCN1CCC(NC(=O)C(=O)Nc2ccnn2C2CCN(CC)CC2)CC1
InChIInChI=1S/C21H36N6O2/c1-3-5-12-26-13-7-17(8-14-26)23-20(28)21(29)24-19-6-11-22-27(19)18-9-15-25(4-2)16-10-18/h6,11,17-18H,3-5,7-10,12-16H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyIQUDRKIGFYKIAA-UHFFFAOYSA-N
XLogP1.86
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-butylpiperidin-4-yl)-N'-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]oxamide?
The IUPAC name of N-(1-butylpiperidin-4-yl)-N'-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]oxamide (CID 75392019) is N-(1-butylpiperidin-4-yl)-N'-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]oxamide.
What is the SMILES notation for N-(1-butylpiperidin-4-yl)-N'-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]oxamide?
The canonical SMILES for N-(1-butylpiperidin-4-yl)-N'-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]oxamide is CCCCN1CCC(NC(=O)C(=O)Nc2ccnn2C2CCN(CC)CC2)CC1.
What is the InChIKey of N-(1-butylpiperidin-4-yl)-N'-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]oxamide?
The InChIKey is IQUDRKIGFYKIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O2/c1-3-5-12-26-13-7-17(8-14-26)23-20(28)21(29)24-19-6-11-22-27(19)18-9-15-25(4-2)16-10-18/h6,11,17-18H,3-5,7-10,12-16H2,1-2H3,(H,23,28)(H,24,29).
What are the key properties of N-(1-butylpiperidin-4-yl)-N'-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]oxamide?
N-(1-butylpiperidin-4-yl)-N'-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]oxamide has a molecular weight of 404.56 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butylpiperidin-4-yl)-N'-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]oxamide is sourced from PubChem (CID 75392019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).