6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C16H23N5O2 — CID 70741590

IUPAC6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc2ncc(C(=O)N3CCCC[C@H](N(C)C)C3)c(=O)n2[nH]1
InChIInChI=1S/C16H23N5O2/c1-11-8-14-17-9-13(16(23)21(14)18-11)15(22)20-7-5-4-6-12(10-20)19(2)3/h8-9,12,18H,4-7,10H2,1-3H3/t12-/m0/s1
InChIKeyDMFFHAQCSXLPHV-LBPRGKRZSA-N
MW317.39 g/mol
LogP0.89
Rot. Bonds2

About 6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 70741590) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID70741590
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc2ncc(C(=O)N3CCCC[C@H](N(C)C)C3)c(=O)n2[nH]1
InChIInChI=1S/C16H23N5O2/c1-11-8-14-17-9-13(16(23)21(14)18-11)15(22)20-7-5-4-6-12(10-20)19(2)3/h8-9,12,18H,4-7,10H2,1-3H3/t12-/m0/s1
InChIKeyDMFFHAQCSXLPHV-LBPRGKRZSA-N
XLogP0.89
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 70741590) is 6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1cc2ncc(C(=O)N3CCCC[C@H](N(C)C)C3)c(=O)n2[nH]1.
What is the InChIKey of 6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is DMFFHAQCSXLPHV-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-11-8-14-17-9-13(16(23)21(14)18-11)15(22)20-7-5-4-6-12(10-20)19(2)3/h8-9,12,18H,4-7,10H2,1-3H3/t12-/m0/s1.
What are the key properties of 6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 317.39 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 70741590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).