5-[[methyl-[(1R,2S)-2-methylsulfonylcyclohexyl]amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C15H22N4O3S — CID 97003745

IUPAC5-[[methyl-[(1R,2S)-2-methylsulfonylcyclohexyl]amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCN(Cc1cc(=O)n2[nH]ccc2n1)[C@@H]1CCCC[C@@H]1S(C)(=O)=O
InChIInChI=1S/C15H22N4O3S/c1-18(12-5-3-4-6-13(12)23(2,21)22)10-11-9-15(20)19-14(17-11)7-8-16-19/h7-9,12-13,16H,3-6,10H2,1-2H3/t12-,13+/m1/s1
InChIKeyJUMLYALHICVNBU-OLZOCXBDSA-N
MW338.43 g/mol
LogP0.81
Rot. Bonds4

About 5-[[methyl-[(1R,2S)-2-methylsulfonylcyclohexyl]amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-[[methyl-[(1R,2S)-2-methylsulfonylcyclohexyl]amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 97003745) has the molecular formula C15H22N4O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is 5-[[methyl-[(1R,2S)-2-methylsulfonylcyclohexyl]amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[methyl-[(1R,2S)-2-methylsulfonylcyclohexyl]amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID97003745
Molecular FormulaC15H22N4O3S
Molecular Weight338.43 g/mol
Exact Mass338.14
IUPAC Name5-[[methyl-[(1R,2S)-2-methylsulfonylcyclohexyl]amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCN(Cc1cc(=O)n2[nH]ccc2n1)[C@@H]1CCCC[C@@H]1S(C)(=O)=O
InChIInChI=1S/C15H22N4O3S/c1-18(12-5-3-4-6-13(12)23(2,21)22)10-11-9-15(20)19-14(17-11)7-8-16-19/h7-9,12-13,16H,3-6,10H2,1-2H3/t12-,13+/m1/s1
InChIKeyJUMLYALHICVNBU-OLZOCXBDSA-N
XLogP0.81
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[methyl-[(1R,2S)-2-methylsulfonylcyclohexyl]amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[methyl-[(1R,2S)-2-methylsulfonylcyclohexyl]amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 97003745) is 5-[[methyl-[(1R,2S)-2-methylsulfonylcyclohexyl]amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[methyl-[(1R,2S)-2-methylsulfonylcyclohexyl]amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[methyl-[(1R,2S)-2-methylsulfonylcyclohexyl]amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is CN(Cc1cc(=O)n2[nH]ccc2n1)[C@@H]1CCCC[C@@H]1S(C)(=O)=O.
What is the InChIKey of 5-[[methyl-[(1R,2S)-2-methylsulfonylcyclohexyl]amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is JUMLYALHICVNBU-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H22N4O3S/c1-18(12-5-3-4-6-13(12)23(2,21)22)10-11-9-15(20)19-14(17-11)7-8-16-19/h7-9,12-13,16H,3-6,10H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of 5-[[methyl-[(1R,2S)-2-methylsulfonylcyclohexyl]amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[[methyl-[(1R,2S)-2-methylsulfonylcyclohexyl]amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 338.43 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[methyl-[(1R,2S)-2-methylsulfonylcyclohexyl]amino]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 97003745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).