N-[1-[[4-hydroxy-1-(2-propylpyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide

C21H35N5O3 — CID 110123185

IUPACN-[1-[[4-hydroxy-1-(2-propylpyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
SMILESCCCn1nccc1C(=O)N1CCCC(O)(CN2CCC(NC(C)=O)CC2)CC1
InChIInChI=1S/C21H35N5O3/c1-3-11-26-19(5-10-22-26)20(28)25-12-4-8-21(29,9-15-25)16-24-13-6-18(7-14-24)23-17(2)27/h5,10,18,29H,3-4,6-9,11-16H2,1-2H3,(H,23,27)
InChIKeyOKMCFIKAYKGGOB-UHFFFAOYSA-N
MW405.54 g/mol
LogP1.25
Rot. Bonds6

About N-[1-[[4-hydroxy-1-(2-propylpyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide

N-[1-[[4-hydroxy-1-(2-propylpyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide (PubChem CID 110123185) has the molecular formula C21H35N5O3 and a molecular weight of 405.54 g/mol. Its IUPAC name is N-[1-[[4-hydroxy-1-(2-propylpyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[[4-hydroxy-1-(2-propylpyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
PubChem CID110123185
Molecular FormulaC21H35N5O3
Molecular Weight405.54 g/mol
Exact Mass405.27
IUPAC NameN-[1-[[4-hydroxy-1-(2-propylpyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
SMILESCCCn1nccc1C(=O)N1CCCC(O)(CN2CCC(NC(C)=O)CC2)CC1
InChIInChI=1S/C21H35N5O3/c1-3-11-26-19(5-10-22-26)20(28)25-12-4-8-21(29,9-15-25)16-24-13-6-18(7-14-24)23-17(2)27/h5,10,18,29H,3-4,6-9,11-16H2,1-2H3,(H,23,27)
InChIKeyOKMCFIKAYKGGOB-UHFFFAOYSA-N
XLogP1.25
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-hydroxy-1-(2-propylpyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide?
The IUPAC name of N-[1-[[4-hydroxy-1-(2-propylpyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide (CID 110123185) is N-[1-[[4-hydroxy-1-(2-propylpyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[[4-hydroxy-1-(2-propylpyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[[4-hydroxy-1-(2-propylpyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide is CCCn1nccc1C(=O)N1CCCC(O)(CN2CCC(NC(C)=O)CC2)CC1.
What is the InChIKey of N-[1-[[4-hydroxy-1-(2-propylpyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide?
The InChIKey is OKMCFIKAYKGGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O3/c1-3-11-26-19(5-10-22-26)20(28)25-12-4-8-21(29,9-15-25)16-24-13-6-18(7-14-24)23-17(2)27/h5,10,18,29H,3-4,6-9,11-16H2,1-2H3,(H,23,27).
What are the key properties of N-[1-[[4-hydroxy-1-(2-propylpyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide?
N-[1-[[4-hydroxy-1-(2-propylpyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide has a molecular weight of 405.54 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-hydroxy-1-(2-propylpyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 110123185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).