1-[(3S,4R)-3-amino-4-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]-2-cyclohexylethanone

C16H26N4O — CID 164635284

IUPAC1-[(3S,4R)-3-amino-4-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]-2-cyclohexylethanone
SMILESCn1nccc1[C@@H]1CN(C(=O)CC2CCCCC2)C[C@H]1N
InChIInChI=1S/C16H26N4O/c1-19-15(7-8-18-19)13-10-20(11-14(13)17)16(21)9-12-5-3-2-4-6-12/h7-8,12-14H,2-6,9-11,17H2,1H3/t13-,14-/m1/s1
InChIKeyONMONRUASCBVLH-ZIAGYGMSSA-N
MW290.41 g/mol
LogP1.64
Rot. Bonds3

About 1-[(3S,4R)-3-amino-4-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]-2-cyclohexylethanone

1-[(3S,4R)-3-amino-4-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]-2-cyclohexylethanone (PubChem CID 164635284) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]-2-cyclohexylethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]-2-cyclohexylethanone
PubChem CID164635284
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name1-[(3S,4R)-3-amino-4-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]-2-cyclohexylethanone
SMILESCn1nccc1[C@@H]1CN(C(=O)CC2CCCCC2)C[C@H]1N
InChIInChI=1S/C16H26N4O/c1-19-15(7-8-18-19)13-10-20(11-14(13)17)16(21)9-12-5-3-2-4-6-12/h7-8,12-14H,2-6,9-11,17H2,1H3/t13-,14-/m1/s1
InChIKeyONMONRUASCBVLH-ZIAGYGMSSA-N
XLogP1.64
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]-2-cyclohexylethanone?
The IUPAC name of 1-[(3S,4R)-3-amino-4-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]-2-cyclohexylethanone (CID 164635284) is 1-[(3S,4R)-3-amino-4-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]-2-cyclohexylethanone.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]-2-cyclohexylethanone?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]-2-cyclohexylethanone is Cn1nccc1[C@@H]1CN(C(=O)CC2CCCCC2)C[C@H]1N.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]-2-cyclohexylethanone?
The InChIKey is ONMONRUASCBVLH-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H26N4O/c1-19-15(7-8-18-19)13-10-20(11-14(13)17)16(21)9-12-5-3-2-4-6-12/h7-8,12-14H,2-6,9-11,17H2,1H3/t13-,14-/m1/s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]-2-cyclohexylethanone?
1-[(3S,4R)-3-amino-4-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]-2-cyclohexylethanone has a molecular weight of 290.41 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]-2-cyclohexylethanone is sourced from PubChem (CID 164635284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).