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

C17H30N4O — CID 72937669

IUPAC1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
SMILESCc1n[nH]c(C)c1CCC(=O)N1C[C@H](C(C)C)[C@@H](N(C)C)C1
InChIInChI=1S/C17H30N4O/c1-11(2)15-9-21(10-16(15)20(5)6)17(22)8-7-14-12(3)18-19-13(14)4/h11,15-16H,7-10H2,1-6H3,(H,18,19)/t15-,16+/m1/s1
InChIKeyQCIONQDLFBNUJC-CVEARBPZSA-N
MW306.45 g/mol
LogP2.00
Rot. Bonds5

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

1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one (PubChem CID 72937669) 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-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
PubChem CID72937669
Molecular FormulaC17H30N4O
Molecular Weight306.45 g/mol
Exact Mass306.24
IUPAC Name1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
SMILESCc1n[nH]c(C)c1CCC(=O)N1C[C@H](C(C)C)[C@@H](N(C)C)C1
InChIInChI=1S/C17H30N4O/c1-11(2)15-9-21(10-16(15)20(5)6)17(22)8-7-14-12(3)18-19-13(14)4/h11,15-16H,7-10H2,1-6H3,(H,18,19)/t15-,16+/m1/s1
InChIKeyQCIONQDLFBNUJC-CVEARBPZSA-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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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one (CID 72937669) is 1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-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-propan-2-ylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one is Cc1n[nH]c(C)c1CCC(=O)N1C[C@H](C(C)C)[C@@H](N(C)C)C1.
What is the InChIKey of 1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one?
The InChIKey is QCIONQDLFBNUJC-CVEARBPZSA-N. The full InChI is InChI=1S/C17H30N4O/c1-11(2)15-9-21(10-16(15)20(5)6)17(22)8-7-14-12(3)18-19-13(14)4/h11,15-16H,7-10H2,1-6H3,(H,18,19)/t15-,16+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one?
1-[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one has a molecular weight of 306.45 g/mol, XLogP of 2.00, 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-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one is sourced from PubChem (CID 72937669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).