1-[3-[2-methyl-6-(2-propan-2-ylpyrazol-3-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone

C17H23N5O — CID 110101232

IUPAC1-[3-[2-methyl-6-(2-propan-2-ylpyrazol-3-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(-c3ccnn3C(C)C)nc(C)n2)C1
InChIInChI=1S/C17H23N5O/c1-11(2)22-17(5-7-18-22)16-9-15(19-12(3)20-16)14-6-8-21(10-14)13(4)23/h5,7,9,11,14H,6,8,10H2,1-4H3
InChIKeyPUIJMXHHSRUQCM-UHFFFAOYSA-N
MW313.41 g/mol
LogP2.57
Rot. Bonds3

About 1-[3-[2-methyl-6-(2-propan-2-ylpyrazol-3-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone

1-[3-[2-methyl-6-(2-propan-2-ylpyrazol-3-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone (PubChem CID 110101232) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is 1-[3-[2-methyl-6-(2-propan-2-ylpyrazol-3-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[2-methyl-6-(2-propan-2-ylpyrazol-3-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
PubChem CID110101232
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name1-[3-[2-methyl-6-(2-propan-2-ylpyrazol-3-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(-c3ccnn3C(C)C)nc(C)n2)C1
InChIInChI=1S/C17H23N5O/c1-11(2)22-17(5-7-18-22)16-9-15(19-12(3)20-16)14-6-8-21(10-14)13(4)23/h5,7,9,11,14H,6,8,10H2,1-4H3
InChIKeyPUIJMXHHSRUQCM-UHFFFAOYSA-N
XLogP2.57
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-3-[2-methyl-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 124944395
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
2-methyl-4-(2-propan-2-ylpyrazol-3-yl)-6-[(3R)-1-propan-2-ylpyrrolidin-3-yl]pyrimidine
CID 124989938
2-methyl-4-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-6-(2-propan-2-ylpyrazol-3-yl)pyrimidine
CID 124957097
1-[(3R)-3-[6-(2-propan-2-ylpyrazol-3-yl)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 124971110
1-[4-[2-(2-propan-2-ylpyrazol-3-yl)-4-pyridinyl]piperidin-1-yl]ethanone
CID 110101819
2-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-6-(2-propan-2-ylpyrazol-3-yl)pyrimidine
CID 125012000
2-methyl-4-[(2R)-1-methylpiperidin-2-yl]-6-(2-propan-2-ylpyrazol-3-yl)pyrimidine
CID 124994880
1-[(3S)-3-[4-methyl-6-(2-methylpyrazol-3-yl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 124956672
N,N-dimethyl-2-[2-methyl-6-(2-propan-2-ylpyrazol-3-yl)pyrimidin-4-yl]piperidine-1-sulfonamide
CID 110101200
1-[(3S)-3-[[2-(2-propan-2-ylpyrazol-3-yl)-4-pyridinyl]methyl]piperidin-1-yl]ethanone
CID 124991548
1-[2-[2-methyl-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 110101187

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-methyl-6-(2-propan-2-ylpyrazol-3-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-[2-methyl-6-(2-propan-2-ylpyrazol-3-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone (CID 110101232) is 1-[3-[2-methyl-6-(2-propan-2-ylpyrazol-3-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[2-methyl-6-(2-propan-2-ylpyrazol-3-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[2-methyl-6-(2-propan-2-ylpyrazol-3-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(c2cc(-c3ccnn3C(C)C)nc(C)n2)C1.
What is the InChIKey of 1-[3-[2-methyl-6-(2-propan-2-ylpyrazol-3-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is PUIJMXHHSRUQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-11(2)22-17(5-7-18-22)16-9-15(19-12(3)20-16)14-6-8-21(10-14)13(4)23/h5,7,9,11,14H,6,8,10H2,1-4H3.
What are the key properties of 1-[3-[2-methyl-6-(2-propan-2-ylpyrazol-3-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
1-[3-[2-methyl-6-(2-propan-2-ylpyrazol-3-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 313.41 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-methyl-6-(2-propan-2-ylpyrazol-3-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110101232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).