1-[(3R)-3-ethoxypiperidin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one

C19H28N4O2 — CID 95582796

IUPAC1-[(3R)-3-ethoxypiperidin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
SMILESCCO[C@@H]1CCCN(C(=O)CCc2c(C)nc3cc(C)nn3c2C)C1
InChIInChI=1S/C19H28N4O2/c1-5-25-16-7-6-10-22(12-16)19(24)9-8-17-14(3)20-18-11-13(2)21-23(18)15(17)4/h11,16H,5-10,12H2,1-4H3/t16-/m1/s1
InChIKeyPRIDDJQKWTVAEV-MRXNPFEDSA-N
MW344.46 g/mol
LogP2.61
Rot. Bonds5

About 1-[(3R)-3-ethoxypiperidin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one

1-[(3R)-3-ethoxypiperidin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one (PubChem CID 95582796) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[(3R)-3-ethoxypiperidin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-ethoxypiperidin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
PubChem CID95582796
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name1-[(3R)-3-ethoxypiperidin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
SMILESCCO[C@@H]1CCCN(C(=O)CCc2c(C)nc3cc(C)nn3c2C)C1
InChIInChI=1S/C19H28N4O2/c1-5-25-16-7-6-10-22(12-16)19(24)9-8-17-14(3)20-18-11-13(2)21-23(18)15(17)4/h11,16H,5-10,12H2,1-4H3/t16-/m1/s1
InChIKeyPRIDDJQKWTVAEV-MRXNPFEDSA-N
XLogP2.61
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 9489833
1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 92555581
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 9489544
1-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 51327542
1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 55465695
1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 154737866
1-(2-benzylpyrrolidin-1-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 46577325
3-[2-(1-cyclopentylpyrrolidin-2-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 110088000
3-[5,7-dimethyl-2-[(2R)-1-propan-2-ylpyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 124952047
3-[2-[(2R)-1-(cyclohexylmethyl)pyrrolidin-2-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 125018564
3-[2-[(2S)-1-cyclopentylpyrrolidin-2-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-1-piperidin-1-ylpropan-1-one
CID 124947400
3-[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 125022741

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-ethoxypiperidin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one?
The IUPAC name of 1-[(3R)-3-ethoxypiperidin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one (CID 95582796) is 1-[(3R)-3-ethoxypiperidin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one.
What is the SMILES notation for 1-[(3R)-3-ethoxypiperidin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one?
The canonical SMILES for 1-[(3R)-3-ethoxypiperidin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one is CCO[C@@H]1CCCN(C(=O)CCc2c(C)nc3cc(C)nn3c2C)C1.
What is the InChIKey of 1-[(3R)-3-ethoxypiperidin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one?
The InChIKey is PRIDDJQKWTVAEV-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-5-25-16-7-6-10-22(12-16)19(24)9-8-17-14(3)20-18-11-13(2)21-23(18)15(17)4/h11,16H,5-10,12H2,1-4H3/t16-/m1/s1.
What are the key properties of 1-[(3R)-3-ethoxypiperidin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one?
1-[(3R)-3-ethoxypiperidin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one has a molecular weight of 344.46 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-ethoxypiperidin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one is sourced from PubChem (CID 95582796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).