[(3S)-3-methylpiperidin-1-yl]-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)methanone

C16H22N4O — CID 95058560

IUPAC[(3S)-3-methylpiperidin-1-yl]-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CCC[C@H](C)C2)nc2ccnn12
InChIInChI=1S/C16H22N4O/c1-11(2)14-9-13(18-15-6-7-17-20(14)15)16(21)19-8-4-5-12(3)10-19/h6-7,9,11-12H,4-5,8,10H2,1-3H3/t12-/m0/s1
InChIKeyDJRMMKOMEIJKQF-LBPRGKRZSA-N
MW286.38 g/mol
LogP2.72
Rot. Bonds2

About [(3S)-3-methylpiperidin-1-yl]-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)methanone

[(3S)-3-methylpiperidin-1-yl]-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)methanone (PubChem CID 95058560) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is [(3S)-3-methylpiperidin-1-yl]-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-methylpiperidin-1-yl]-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)methanone
PubChem CID95058560
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name[(3S)-3-methylpiperidin-1-yl]-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CCC[C@H](C)C2)nc2ccnn12
InChIInChI=1S/C16H22N4O/c1-11(2)14-9-13(18-15-6-7-17-20(14)15)16(21)19-8-4-5-12(3)10-19/h6-7,9,11-12H,4-5,8,10H2,1-3H3/t12-/m0/s1
InChIKeyDJRMMKOMEIJKQF-LBPRGKRZSA-N
XLogP2.72
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methylpiperidin-1-yl]-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)methanone?
The IUPAC name of [(3S)-3-methylpiperidin-1-yl]-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)methanone (CID 95058560) is [(3S)-3-methylpiperidin-1-yl]-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)methanone.
What is the SMILES notation for [(3S)-3-methylpiperidin-1-yl]-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)methanone?
The canonical SMILES for [(3S)-3-methylpiperidin-1-yl]-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)methanone is CC(C)c1cc(C(=O)N2CCC[C@H](C)C2)nc2ccnn12.
What is the InChIKey of [(3S)-3-methylpiperidin-1-yl]-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)methanone?
The InChIKey is DJRMMKOMEIJKQF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N4O/c1-11(2)14-9-13(18-15-6-7-17-20(14)15)16(21)19-8-4-5-12(3)10-19/h6-7,9,11-12H,4-5,8,10H2,1-3H3/t12-/m0/s1.
What are the key properties of [(3S)-3-methylpiperidin-1-yl]-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)methanone?
[(3S)-3-methylpiperidin-1-yl]-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)methanone has a molecular weight of 286.38 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methylpiperidin-1-yl]-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)methanone is sourced from PubChem (CID 95058560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).