N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2-(4-methylpyrazol-1-yl)acetamide

C16H28N4O2 — CID 72842986

IUPACN-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2-(4-methylpyrazol-1-yl)acetamide
SMILESCCC[C@H]1CN(CCCO)C[C@@H]1NC(=O)Cn1cc(C)cn1
InChIInChI=1S/C16H28N4O2/c1-3-5-14-10-19(6-4-7-21)11-15(14)18-16(22)12-20-9-13(2)8-17-20/h8-9,14-15,21H,3-7,10-12H2,1-2H3,(H,18,22)/t14-,15-/m0/s1
InChIKeyOBPSRIDGQGFQSD-GJZGRUSLSA-N
MW308.43 g/mol
LogP0.79
Rot. Bonds8

About N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2-(4-methylpyrazol-1-yl)acetamide

N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2-(4-methylpyrazol-1-yl)acetamide (PubChem CID 72842986) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2-(4-methylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2-(4-methylpyrazol-1-yl)acetamide
PubChem CID72842986
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC NameN-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2-(4-methylpyrazol-1-yl)acetamide
SMILESCCC[C@H]1CN(CCCO)C[C@@H]1NC(=O)Cn1cc(C)cn1
InChIInChI=1S/C16H28N4O2/c1-3-5-14-10-19(6-4-7-21)11-15(14)18-16(22)12-20-9-13(2)8-17-20/h8-9,14-15,21H,3-7,10-12H2,1-2H3,(H,18,22)/t14-,15-/m0/s1
InChIKeyOBPSRIDGQGFQSD-GJZGRUSLSA-N
XLogP0.79
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2-(4-methylpyrazol-1-yl)acetamide?
The IUPAC name of N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2-(4-methylpyrazol-1-yl)acetamide (CID 72842986) is N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2-(4-methylpyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2-(4-methylpyrazol-1-yl)acetamide?
The canonical SMILES for N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2-(4-methylpyrazol-1-yl)acetamide is CCC[C@H]1CN(CCCO)C[C@@H]1NC(=O)Cn1cc(C)cn1.
What is the InChIKey of N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2-(4-methylpyrazol-1-yl)acetamide?
The InChIKey is OBPSRIDGQGFQSD-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-3-5-14-10-19(6-4-7-21)11-15(14)18-16(22)12-20-9-13(2)8-17-20/h8-9,14-15,21H,3-7,10-12H2,1-2H3,(H,18,22)/t14-,15-/m0/s1.
What are the key properties of N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2-(4-methylpyrazol-1-yl)acetamide?
N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2-(4-methylpyrazol-1-yl)acetamide has a molecular weight of 308.43 g/mol, XLogP of 0.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2-(4-methylpyrazol-1-yl)acetamide is sourced from PubChem (CID 72842986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).