1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one

C17H30N4O — CID 164630291

IUPAC1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
SMILESCCC[C@H]1CN(C(=O)CCc2c(C)n[nH]c2C)C[C@@H]1N(C)C
InChIInChI=1S/C17H30N4O/c1-6-7-14-10-21(11-16(14)20(4)5)17(22)9-8-15-12(2)18-19-13(15)3/h14,16H,6-11H2,1-5H3,(H,18,19)/t14-,16-/m0/s1
InChIKeyOAGGPQYLYWPGRY-HOCLYGCPSA-N
MW306.45 g/mol
LogP2.15
Rot. Bonds6

About 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one

1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one (PubChem CID 164630291) has the molecular formula C17H30N4O and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
PubChem CID164630291
Molecular FormulaC17H30N4O
Molecular Weight306.45 g/mol
Exact Mass306.24
IUPAC Name1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
SMILESCCC[C@H]1CN(C(=O)CCc2c(C)n[nH]c2C)C[C@@H]1N(C)C
InChIInChI=1S/C17H30N4O/c1-6-7-14-10-21(11-16(14)20(4)5)17(22)9-8-15-12(2)18-19-13(15)3/h14,16H,6-11H2,1-5H3,(H,18,19)/t14-,16-/m0/s1
InChIKeyOAGGPQYLYWPGRY-HOCLYGCPSA-N
XLogP2.15
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one (CID 164630291) is 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one is CCC[C@H]1CN(C(=O)CCc2c(C)n[nH]c2C)C[C@@H]1N(C)C.
What is the InChIKey of 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one?
The InChIKey is OAGGPQYLYWPGRY-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H30N4O/c1-6-7-14-10-21(11-16(14)20(4)5)17(22)9-8-15-12(2)18-19-13(15)3/h14,16H,6-11H2,1-5H3,(H,18,19)/t14-,16-/m0/s1.
What are the key properties of 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one?
1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one has a molecular weight of 306.45 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one is sourced from PubChem (CID 164630291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).