(3S)-3-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one

C19H32N4O — CID 98758084

IUPAC(3S)-3-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one
SMILESCCN1CCC[C@@H]1[C@@H]1CCCN1C(=O)C[C@H](C)n1nc(C)cc1C
InChIInChI=1S/C19H32N4O/c1-5-21-10-6-8-17(21)18-9-7-11-22(18)19(24)13-16(4)23-15(3)12-14(2)20-23/h12,16-18H,5-11,13H2,1-4H3/t16-,17+,18-/m0/s1
InChIKeyLAGJCXGZDHJAEY-KSZLIROESA-N
MW332.49 g/mol
LogP2.93
Rot. Bonds5

About (3S)-3-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one

(3S)-3-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one (PubChem CID 98758084) has the molecular formula C19H32N4O and a molecular weight of 332.49 g/mol. Its IUPAC name is (3S)-3-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(3S)-3-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one
PubChem CID98758084
Molecular FormulaC19H32N4O
Molecular Weight332.49 g/mol
Exact Mass332.26
IUPAC Name(3S)-3-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one
SMILESCCN1CCC[C@@H]1[C@@H]1CCCN1C(=O)C[C@H](C)n1nc(C)cc1C
InChIInChI=1S/C19H32N4O/c1-5-21-10-6-8-17(21)18-9-7-11-22(18)19(24)13-16(4)23-15(3)12-14(2)20-23/h12,16-18H,5-11,13H2,1-4H3/t16-,17+,18-/m0/s1
InChIKeyLAGJCXGZDHJAEY-KSZLIROESA-N
XLogP2.93
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one
CID 129461506
(3R)-1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 92602872
(3S)-1-[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 129428215
1-[3-(azepane-1-carbonyl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 46957824
(3R)-3-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]butan-1-one
CID 95603258
2-[1-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]piperidin-4-yl]acetic acid
CID 119178177
3-(3,5-dimethylpyrazol-1-yl)butanamide
CID 130652830
(3S)-1-[(3S)-3-(3-aminoquinolin-2-yl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 92602854
1-[3-(3,5-dimethylpyrazol-1-yl)butanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122117799
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 46339583
[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 129447811
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 167871605

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of (3S)-3-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one (CID 98758084) is (3S)-3-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for (3S)-3-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for (3S)-3-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one is CCN1CCC[C@@H]1[C@@H]1CCCN1C(=O)C[C@H](C)n1nc(C)cc1C.
What is the InChIKey of (3S)-3-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is LAGJCXGZDHJAEY-KSZLIROESA-N. The full InChI is InChI=1S/C19H32N4O/c1-5-21-10-6-8-17(21)18-9-7-11-22(18)19(24)13-16(4)23-15(3)12-14(2)20-23/h12,16-18H,5-11,13H2,1-4H3/t16-,17+,18-/m0/s1.
What are the key properties of (3S)-3-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one?
(3S)-3-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 332.49 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 98758084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).