3,3-dimethyl-1-[(2S)-2-(1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one

C13H21N3O — CID 95821595

IUPAC3,3-dimethyl-1-[(2S)-2-(1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCC[C@H]1c1ccn[nH]1
InChIInChI=1S/C13H21N3O/c1-13(2,3)9-12(17)16-8-4-5-11(16)10-6-7-14-15-10/h6-7,11H,4-5,8-9H2,1-3H3,(H,14,15)/t11-/m0/s1
InChIKeyDGEIRIRFLICNKK-NSHDSACASA-N
MW235.33 g/mol
LogP2.51
Rot. Bonds2

About 3,3-dimethyl-1-[(2S)-2-(1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one

3,3-dimethyl-1-[(2S)-2-(1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one (PubChem CID 95821595) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(2S)-2-(1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[(2S)-2-(1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one
PubChem CID95821595
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name3,3-dimethyl-1-[(2S)-2-(1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCC[C@H]1c1ccn[nH]1
InChIInChI=1S/C13H21N3O/c1-13(2,3)9-12(17)16-8-4-5-11(16)10-6-7-14-15-10/h6-7,11H,4-5,8-9H2,1-3H3,(H,14,15)/t11-/m0/s1
InChIKeyDGEIRIRFLICNKK-NSHDSACASA-N
XLogP2.51
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(2S)-2-(1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[(2S)-2-(1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one (CID 95821595) is 3,3-dimethyl-1-[(2S)-2-(1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[(2S)-2-(1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[(2S)-2-(1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one is CC(C)(C)CC(=O)N1CCC[C@H]1c1ccn[nH]1.
What is the InChIKey of 3,3-dimethyl-1-[(2S)-2-(1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is DGEIRIRFLICNKK-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N3O/c1-13(2,3)9-12(17)16-8-4-5-11(16)10-6-7-14-15-10/h6-7,11H,4-5,8-9H2,1-3H3,(H,14,15)/t11-/m0/s1.
What are the key properties of 3,3-dimethyl-1-[(2S)-2-(1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one?
3,3-dimethyl-1-[(2S)-2-(1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 235.33 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(2S)-2-(1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 95821595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).