4-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]butan-1-one

C21H30N4O — CID 124940123

IUPAC4-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]butan-1-one
SMILESCc1cc(CC[C@H]2CCCN2C(=O)CCCn2nc(C)cc2C)ccn1
InChIInChI=1S/C21H30N4O/c1-16-15-19(10-11-22-16)8-9-20-6-4-12-24(20)21(26)7-5-13-25-18(3)14-17(2)23-25/h10-11,14-15,20H,4-9,12-13H2,1-3H3/t20-/m1/s1
InChIKeyAEAAAIHISYQFNH-HXUWFJFHSA-N
MW354.50 g/mol
LogP3.61
Rot. Bonds7

About 4-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]butan-1-one

4-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]butan-1-one (PubChem CID 124940123) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]butan-1-one
PubChem CID124940123
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]butan-1-one
SMILESCc1cc(CC[C@H]2CCCN2C(=O)CCCn2nc(C)cc2C)ccn1
InChIInChI=1S/C21H30N4O/c1-16-15-19(10-11-22-16)8-9-20-6-4-12-24(20)21(26)7-5-13-25-18(3)14-17(2)23-25/h10-11,14-15,20H,4-9,12-13H2,1-3H3/t20-/m1/s1
InChIKeyAEAAAIHISYQFNH-HXUWFJFHSA-N
XLogP3.61
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methoxy-1,2-oxazol-5-yl)-1-[2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]propan-1-one
CID 110103668
3-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 66262558
[(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 125004668
1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 95605895
(2-cyclopropylpyrimidin-5-yl)-[(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]methanone
CID 125018393
[2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 110103609
[(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone
CID 124994050
N-[4-[(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidine-1-carbonyl]-2-pyridinyl]acetamide
CID 124996167
1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95605886
[2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]-quinolin-5-ylmethanone
CID 110103671
1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 56779478
(4aR,7aS)-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
CID 136586378

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]butan-1-one (CID 124940123) is 4-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]butan-1-one is Cc1cc(CC[C@H]2CCCN2C(=O)CCCn2nc(C)cc2C)ccn1.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is AEAAAIHISYQFNH-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H30N4O/c1-16-15-19(10-11-22-16)8-9-20-6-4-12-24(20)21(26)7-5-13-25-18(3)14-17(2)23-25/h10-11,14-15,20H,4-9,12-13H2,1-3H3/t20-/m1/s1.
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]butan-1-one?
4-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 354.50 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 124940123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).