1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

C16H25N3O2 — CID 72890787

IUPAC1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESC[C@@H]1CN(C(=O)CCc2cnn(C)c2)C[C@@]1(O)C1CCC1
InChIInChI=1S/C16H25N3O2/c1-12-9-19(11-16(12,21)14-4-3-5-14)15(20)7-6-13-8-17-18(2)10-13/h8,10,12,14,21H,3-7,9,11H2,1-2H3/t12-,16+/m1/s1
InChIKeyGMUJXSKJCWFEHS-WBMJQRKESA-N
MW291.39 g/mol
LogP1.36
Rot. Bonds4

About 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (PubChem CID 72890787) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
PubChem CID72890787
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESC[C@@H]1CN(C(=O)CCc2cnn(C)c2)C[C@@]1(O)C1CCC1
InChIInChI=1S/C16H25N3O2/c1-12-9-19(11-16(12,21)14-4-3-5-14)15(20)7-6-13-8-17-18(2)10-13/h8,10,12,14,21H,3-7,9,11H2,1-2H3/t12-,16+/m1/s1
InChIKeyGMUJXSKJCWFEHS-WBMJQRKESA-N
XLogP1.36
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (CID 72890787) is 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is C[C@@H]1CN(C(=O)CCc2cnn(C)c2)C[C@@]1(O)C1CCC1.
What is the InChIKey of 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The InChIKey is GMUJXSKJCWFEHS-WBMJQRKESA-N. The full InChI is InChI=1S/C16H25N3O2/c1-12-9-19(11-16(12,21)14-4-3-5-14)15(20)7-6-13-8-17-18(2)10-13/h8,10,12,14,21H,3-7,9,11H2,1-2H3/t12-,16+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one has a molecular weight of 291.39 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 72890787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).