1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

C13H21N3O2 — CID 72837287

IUPAC1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESC[C@@H]1CN(C(=O)CCCc2cn[nH]c2)C[C@]1(C)O
InChIInChI=1S/C13H21N3O2/c1-10-8-16(9-13(10,2)18)12(17)5-3-4-11-6-14-15-7-11/h6-7,10,18H,3-5,8-9H2,1-2H3,(H,14,15)/t10-,13+/m1/s1
InChIKeyVMFTYLJAVYMAMV-MFKMUULPSA-N
MW251.33 g/mol
LogP0.96
Rot. Bonds4

About 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one (PubChem CID 72837287) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
PubChem CID72837287
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESC[C@@H]1CN(C(=O)CCCc2cn[nH]c2)C[C@]1(C)O
InChIInChI=1S/C13H21N3O2/c1-10-8-16(9-13(10,2)18)12(17)5-3-4-11-6-14-15-7-11/h6-7,10,18H,3-5,8-9H2,1-2H3,(H,14,15)/t10-,13+/m1/s1
InChIKeyVMFTYLJAVYMAMV-MFKMUULPSA-N
XLogP0.96
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The IUPAC name of 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one (CID 72837287) is 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one is C[C@@H]1CN(C(=O)CCCc2cn[nH]c2)C[C@]1(C)O.
What is the InChIKey of 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The InChIKey is VMFTYLJAVYMAMV-MFKMUULPSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-10-8-16(9-13(10,2)18)12(17)5-3-4-11-6-14-15-7-11/h6-7,10,18H,3-5,8-9H2,1-2H3,(H,14,15)/t10-,13+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one has a molecular weight of 251.33 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one is sourced from PubChem (CID 72837287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).