1-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone

C18H32N4O — CID 96513019

IUPAC1-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)N1C[C@@H](N(C)C)[C@@H](C)C1
InChIInChI=1S/C18H32N4O/c1-12(2)9-22-15(5)16(14(4)19-22)8-18(23)21-10-13(3)17(11-21)20(6)7/h12-13,17H,8-11H2,1-7H3/t13-,17+/m0/s1
InChIKeyDOOLRUOYGMIHBE-SUMWQHHRSA-N
MW320.48 g/mol
LogP2.11
Rot. Bonds5

About 1-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone

1-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone (PubChem CID 96513019) has the molecular formula C18H32N4O and a molecular weight of 320.48 g/mol. Its IUPAC name is 1-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
PubChem CID96513019
Molecular FormulaC18H32N4O
Molecular Weight320.48 g/mol
Exact Mass320.26
IUPAC Name1-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)N1C[C@@H](N(C)C)[C@@H](C)C1
InChIInChI=1S/C18H32N4O/c1-12(2)9-22-15(5)16(14(4)19-22)8-18(23)21-10-13(3)17(11-21)20(6)7/h12-13,17H,8-11H2,1-7H3/t13-,17+/m0/s1
InChIKeyDOOLRUOYGMIHBE-SUMWQHHRSA-N
XLogP2.11
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone?
The IUPAC name of 1-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone (CID 96513019) is 1-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone is Cc1nn(CC(C)C)c(C)c1CC(=O)N1C[C@@H](N(C)C)[C@@H](C)C1.
What is the InChIKey of 1-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone?
The InChIKey is DOOLRUOYGMIHBE-SUMWQHHRSA-N. The full InChI is InChI=1S/C18H32N4O/c1-12(2)9-22-15(5)16(14(4)19-22)8-18(23)21-10-13(3)17(11-21)20(6)7/h12-13,17H,8-11H2,1-7H3/t13-,17+/m0/s1.
What are the key properties of 1-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone?
1-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone has a molecular weight of 320.48 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 96513019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).