N-(1-adamantylmethyl)-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-1-propan-2-ylpyrazole-5-carboxamide

C26H42N4O2 — CID 25225033

IUPACN-(1-adamantylmethyl)-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-1-propan-2-ylpyrazole-5-carboxamide
SMILESCC(C)n1nc(CN2CCCCC2CCO)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H42N4O2/c1-18(2)30-24(12-22(28-30)16-29-7-4-3-5-23(29)6-8-31)25(32)27-17-26-13-19-9-20(14-26)11-21(10-19)15-26/h12,18-21,23,31H,3-11,13-17H2,1-2H3,(H,27,32)
InChIKeyNWYRGUWLTXBZOH-UHFFFAOYSA-N
MW442.65 g/mol
LogP4.15
Rot. Bonds8

About N-(1-adamantylmethyl)-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-1-propan-2-ylpyrazole-5-carboxamide

N-(1-adamantylmethyl)-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-1-propan-2-ylpyrazole-5-carboxamide (PubChem CID 25225033) has the molecular formula C26H42N4O2 and a molecular weight of 442.65 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-1-propan-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-1-propan-2-ylpyrazole-5-carboxamide
PubChem CID25225033
Molecular FormulaC26H42N4O2
Molecular Weight442.65 g/mol
Exact Mass442.33
IUPAC NameN-(1-adamantylmethyl)-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-1-propan-2-ylpyrazole-5-carboxamide
SMILESCC(C)n1nc(CN2CCCCC2CCO)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H42N4O2/c1-18(2)30-24(12-22(28-30)16-29-7-4-3-5-23(29)6-8-31)25(32)27-17-26-13-19-9-20(14-26)11-21(10-19)15-26/h12,18-21,23,31H,3-11,13-17H2,1-2H3,(H,27,32)
InChIKeyNWYRGUWLTXBZOH-UHFFFAOYSA-N
XLogP4.15
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.65
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-1-propan-2-ylpyrazole-5-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-1-propan-2-ylpyrazole-5-carboxamide (CID 25225033) is N-(1-adamantylmethyl)-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-1-propan-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-1-propan-2-ylpyrazole-5-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-1-propan-2-ylpyrazole-5-carboxamide is CC(C)n1nc(CN2CCCCC2CCO)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-1-propan-2-ylpyrazole-5-carboxamide?
The InChIKey is NWYRGUWLTXBZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O2/c1-18(2)30-24(12-22(28-30)16-29-7-4-3-5-23(29)6-8-31)25(32)27-17-26-13-19-9-20(14-26)11-21(10-19)15-26/h12,18-21,23,31H,3-11,13-17H2,1-2H3,(H,27,32).
What are the key properties of N-(1-adamantylmethyl)-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-1-propan-2-ylpyrazole-5-carboxamide?
N-(1-adamantylmethyl)-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-1-propan-2-ylpyrazole-5-carboxamide has a molecular weight of 442.65 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-1-propan-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 25225033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).