1-[(2S)-2-[6-(2-ethylpyrazol-3-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

C19H27N5O — CID 125006640

IUPAC1-[(2S)-2-[6-(2-ethylpyrazol-3-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCCn1nccc1-c1cc([C@@H]2CCCN2C(=O)C(C)(C)C)nc(C)n1
InChIInChI=1S/C19H27N5O/c1-6-24-17(9-10-20-24)15-12-14(21-13(2)22-15)16-8-7-11-23(16)18(25)19(3,4)5/h9-10,12,16H,6-8,11H2,1-5H3/t16-/m0/s1
InChIKeyUHSOLCQGOPSGEW-INIZCTEOSA-N
MW341.46 g/mol
LogP3.38
Rot. Bonds3

About 1-[(2S)-2-[6-(2-ethylpyrazol-3-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

1-[(2S)-2-[6-(2-ethylpyrazol-3-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 125006640) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-[(2S)-2-[6-(2-ethylpyrazol-3-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[6-(2-ethylpyrazol-3-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID125006640
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name1-[(2S)-2-[6-(2-ethylpyrazol-3-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCCn1nccc1-c1cc([C@@H]2CCCN2C(=O)C(C)(C)C)nc(C)n1
InChIInChI=1S/C19H27N5O/c1-6-24-17(9-10-20-24)15-12-14(21-13(2)22-15)16-8-7-11-23(16)18(25)19(3,4)5/h9-10,12,16H,6-8,11H2,1-5H3/t16-/m0/s1
InChIKeyUHSOLCQGOPSGEW-INIZCTEOSA-N
XLogP3.38
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-[6-(2-ethylpyrazol-3-yl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 124996798
2-[6-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-methylpyrimidin-4-yl]-4-fluorobenzoic acid
CID 125026091
1-[2-[2-methyl-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 110101187
5-[6-[1-(2,2-dimethylpropanoyl)piperidin-2-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 110120507
2,2-dimethyl-1-[(3R)-3-[2-methyl-6-(2-propan-2-ylpyrazol-3-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 124947365
1-[(2R)-2-[6-(2-ethylpyrazol-3-yl)pyrazin-2-yl]pyrrolidin-1-yl]-2-methoxyethanone
CID 125000897
4-(2-ethylpyrazol-3-yl)-2-methyl-6-[(3R)-1-methylsulfonylpyrrolidin-3-yl]pyrimidine
CID 125012149
1-[4-[2-(2-ethylpyrazol-3-yl)-4-pyridinyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 110101824
4-(2-ethylpyrazol-3-yl)-6-methyl-2-(1-methylsulfonylpyrrolidin-2-yl)pyrimidine
CID 110101083
1-[2-[2-methyl-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110101313
1-[(2R)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 92731941
2-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-6-(2-propan-2-ylpyrazol-3-yl)pyrimidine
CID 125012000

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[6-(2-ethylpyrazol-3-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(2S)-2-[6-(2-ethylpyrazol-3-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (CID 125006640) is 1-[(2S)-2-[6-(2-ethylpyrazol-3-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(2S)-2-[6-(2-ethylpyrazol-3-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(2S)-2-[6-(2-ethylpyrazol-3-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is CCn1nccc1-c1cc([C@@H]2CCCN2C(=O)C(C)(C)C)nc(C)n1.
What is the InChIKey of 1-[(2S)-2-[6-(2-ethylpyrazol-3-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is UHSOLCQGOPSGEW-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27N5O/c1-6-24-17(9-10-20-24)15-12-14(21-13(2)22-15)16-8-7-11-23(16)18(25)19(3,4)5/h9-10,12,16H,6-8,11H2,1-5H3/t16-/m0/s1.
What are the key properties of 1-[(2S)-2-[6-(2-ethylpyrazol-3-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
1-[(2S)-2-[6-(2-ethylpyrazol-3-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 341.46 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[6-(2-ethylpyrazol-3-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 125006640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).