2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]acetamide

C16H26N4O2 — CID 129327739

IUPAC2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]acetamide
SMILESC[C@@H]1CCC[C@@H](OCC(=O)Nc2ccn([C@@H]3CCNC3)n2)C1
InChIInChI=1S/C16H26N4O2/c1-12-3-2-4-14(9-12)22-11-16(21)18-15-6-8-20(19-15)13-5-7-17-10-13/h6,8,12-14,17H,2-5,7,9-11H2,1H3,(H,18,19,21)/t12-,13-,14-/m1/s1
InChIKeyAINCXXGXKPYLKZ-MGPQQGTHSA-N
MW306.41 g/mol
LogP1.95
Rot. Bonds5

About 2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]acetamide

2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]acetamide (PubChem CID 129327739) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]acetamide
PubChem CID129327739
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]acetamide
SMILESC[C@@H]1CCC[C@@H](OCC(=O)Nc2ccn([C@@H]3CCNC3)n2)C1
InChIInChI=1S/C16H26N4O2/c1-12-3-2-4-14(9-12)22-11-16(21)18-15-6-8-20(19-15)13-5-7-17-10-13/h6,8,12-14,17H,2-5,7,9-11H2,1H3,(H,18,19,21)/t12-,13-,14-/m1/s1
InChIKeyAINCXXGXKPYLKZ-MGPQQGTHSA-N
XLogP1.95
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]acetamide?
The IUPAC name of 2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]acetamide (CID 129327739) is 2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]acetamide?
The canonical SMILES for 2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]acetamide is C[C@@H]1CCC[C@@H](OCC(=O)Nc2ccn([C@@H]3CCNC3)n2)C1.
What is the InChIKey of 2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]acetamide?
The InChIKey is AINCXXGXKPYLKZ-MGPQQGTHSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-12-3-2-4-14(9-12)22-11-16(21)18-15-6-8-20(19-15)13-5-7-17-10-13/h6,8,12-14,17H,2-5,7,9-11H2,1H3,(H,18,19,21)/t12-,13-,14-/m1/s1.
What are the key properties of 2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]acetamide?
2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]acetamide has a molecular weight of 306.41 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[1-[(3R)-pyrrolidin-3-yl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 129327739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).