1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one

C17H30N4O — CID 72838660

IUPAC1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
SMILESCc1[nH]nc(CCC(=O)N2C[C@H](C(C)C)[C@@H](N(C)C)C2)c1C
InChIInChI=1S/C17H30N4O/c1-11(2)14-9-21(10-16(14)20(5)6)17(22)8-7-15-12(3)13(4)18-19-15/h11,14,16H,7-10H2,1-6H3,(H,18,19)/t14-,16+/m1/s1
InChIKeyKNIODZVXYDIIGB-ZBFHGGJFSA-N
MW306.45 g/mol
LogP2.00
Rot. Bonds5

About 1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one

1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one (PubChem CID 72838660) has the molecular formula C17H30N4O and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
PubChem CID72838660
Molecular FormulaC17H30N4O
Molecular Weight306.45 g/mol
Exact Mass306.24
IUPAC Name1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
SMILESCc1[nH]nc(CCC(=O)N2C[C@H](C(C)C)[C@@H](N(C)C)C2)c1C
InChIInChI=1S/C17H30N4O/c1-11(2)14-9-21(10-16(14)20(5)6)17(22)8-7-15-12(3)13(4)18-19-15/h11,14,16H,7-10H2,1-6H3,(H,18,19)/t14-,16+/m1/s1
InChIKeyKNIODZVXYDIIGB-ZBFHGGJFSA-N
XLogP2.00
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-cyclohexylpyrrolidin-3-yl)methyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
CID 56707907
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CID 56714649
N-[(1-cyclopentylpiperidin-3-yl)methyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
CID 56714725
2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 70718457
N-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 84595015
N-[2-(tert-butylamino)-2-oxoethyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidine-1-carboxamide
CID 84595622
[5-(3-Methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-(2-methylpyrrolidin-1-yl)methanone
CID 118742237
(1R*,5R*)-6-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133115596
(1R*,5R*)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 133119675
(1R,5S)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 155541680
1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]azepan-3-amine
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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one?
The IUPAC name of 1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one (CID 72838660) is 1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one?
The canonical SMILES for 1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one is Cc1[nH]nc(CCC(=O)N2C[C@H](C(C)C)[C@@H](N(C)C)C2)c1C.
What is the InChIKey of 1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one?
The InChIKey is KNIODZVXYDIIGB-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H30N4O/c1-11(2)14-9-21(10-16(14)20(5)6)17(22)8-7-15-12(3)13(4)18-19-15/h11,14,16H,7-10H2,1-6H3,(H,18,19)/t14-,16+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one?
1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one has a molecular weight of 306.45 g/mol, XLogP of 2.00, 5 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-propan-2-ylpyrrolidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one is sourced from PubChem (CID 72838660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).