N-[[(3S,4S)-1-(1-ethenylpyrazole-4-carbonyl)-3-hydroxypiperidin-4-yl]methyl]-2-methylpropanamide

C16H24N4O3 — CID 56916860

IUPACN-[[(3S,4S)-1-(1-ethenylpyrazole-4-carbonyl)-3-hydroxypiperidin-4-yl]methyl]-2-methylpropanamide
SMILESC=Cn1cc(C(=O)N2CC[C@@H](CNC(=O)C(C)C)[C@H](O)C2)cn1
InChIInChI=1S/C16H24N4O3/c1-4-20-9-13(8-18-20)16(23)19-6-5-12(14(21)10-19)7-17-15(22)11(2)3/h4,8-9,11-12,14,21H,1,5-7,10H2,2-3H3,(H,17,22)/t12-,14+/m0/s1
InChIKeyNORRRORWOZMFJW-GXTWGEPZSA-N
MW320.39 g/mol
LogP0.58
Rot. Bonds5

About N-[[(3S,4S)-1-(1-ethenylpyrazole-4-carbonyl)-3-hydroxypiperidin-4-yl]methyl]-2-methylpropanamide

N-[[(3S,4S)-1-(1-ethenylpyrazole-4-carbonyl)-3-hydroxypiperidin-4-yl]methyl]-2-methylpropanamide (PubChem CID 56916860) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is N-[[(3S,4S)-1-(1-ethenylpyrazole-4-carbonyl)-3-hydroxypiperidin-4-yl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[(3S,4S)-1-(1-ethenylpyrazole-4-carbonyl)-3-hydroxypiperidin-4-yl]methyl]-2-methylpropanamide
PubChem CID56916860
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC NameN-[[(3S,4S)-1-(1-ethenylpyrazole-4-carbonyl)-3-hydroxypiperidin-4-yl]methyl]-2-methylpropanamide
SMILESC=Cn1cc(C(=O)N2CC[C@@H](CNC(=O)C(C)C)[C@H](O)C2)cn1
InChIInChI=1S/C16H24N4O3/c1-4-20-9-13(8-18-20)16(23)19-6-5-12(14(21)10-19)7-17-15(22)11(2)3/h4,8-9,11-12,14,21H,1,5-7,10H2,2-3H3,(H,17,22)/t12-,14+/m0/s1
InChIKeyNORRRORWOZMFJW-GXTWGEPZSA-N
XLogP0.58
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S)-1-(1-ethenylpyrazole-4-carbonyl)-3-hydroxypiperidin-4-yl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[(3S,4S)-1-(1-ethenylpyrazole-4-carbonyl)-3-hydroxypiperidin-4-yl]methyl]-2-methylpropanamide (CID 56916860) is N-[[(3S,4S)-1-(1-ethenylpyrazole-4-carbonyl)-3-hydroxypiperidin-4-yl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[(3S,4S)-1-(1-ethenylpyrazole-4-carbonyl)-3-hydroxypiperidin-4-yl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[(3S,4S)-1-(1-ethenylpyrazole-4-carbonyl)-3-hydroxypiperidin-4-yl]methyl]-2-methylpropanamide is C=Cn1cc(C(=O)N2CC[C@@H](CNC(=O)C(C)C)[C@H](O)C2)cn1.
What is the InChIKey of N-[[(3S,4S)-1-(1-ethenylpyrazole-4-carbonyl)-3-hydroxypiperidin-4-yl]methyl]-2-methylpropanamide?
The InChIKey is NORRRORWOZMFJW-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-4-20-9-13(8-18-20)16(23)19-6-5-12(14(21)10-19)7-17-15(22)11(2)3/h4,8-9,11-12,14,21H,1,5-7,10H2,2-3H3,(H,17,22)/t12-,14+/m0/s1.
What are the key properties of N-[[(3S,4S)-1-(1-ethenylpyrazole-4-carbonyl)-3-hydroxypiperidin-4-yl]methyl]-2-methylpropanamide?
N-[[(3S,4S)-1-(1-ethenylpyrazole-4-carbonyl)-3-hydroxypiperidin-4-yl]methyl]-2-methylpropanamide has a molecular weight of 320.39 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S)-1-(1-ethenylpyrazole-4-carbonyl)-3-hydroxypiperidin-4-yl]methyl]-2-methylpropanamide is sourced from PubChem (CID 56916860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).