5-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;formic acid

C17H24N4O5 — CID 171317271

IUPAC5-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;formic acid
SMILESCOC[C@@]12COC[C@@H]1CN(Cc1cc(=O)n3[nH]c(C)cc3n1)C2.O=CO
InChIInChI=1S/C16H22N4O3.CH2O2/c1-11-3-14-17-13(4-15(21)20(14)18-11)6-19-5-12-7-23-10-16(12,8-19)9-22-2;2-1-3/h3-4,12,18H,5-10H2,1-2H3;1H,(H,2,3)/t12-,16-;/m0./s1
InChIKeyCUZPAINMRDXUNN-MIRNQTQTSA-N
MW364.40 g/mol
LogP0.13
Rot. Bonds4

About 5-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;formic acid

5-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;formic acid (PubChem CID 171317271) has the molecular formula C17H24N4O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is 5-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;formic acid.

Molecular Properties

Compound Name5-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;formic acid
PubChem CID171317271
Molecular FormulaC17H24N4O5
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC Name5-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;formic acid
SMILESCOC[C@@]12COC[C@@H]1CN(Cc1cc(=O)n3[nH]c(C)cc3n1)C2.O=CO
InChIInChI=1S/C16H22N4O3.CH2O2/c1-11-3-14-17-13(4-15(21)20(14)18-11)6-19-5-12-7-23-10-16(12,8-19)9-22-2;2-1-3/h3-4,12,18H,5-10H2,1-2H3;1H,(H,2,3)/t12-,16-;/m0./s1
InChIKeyCUZPAINMRDXUNN-MIRNQTQTSA-N
XLogP0.13
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;formic acid?
The IUPAC name of 5-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;formic acid (CID 171317271) is 5-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;formic acid.
What is the SMILES notation for 5-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;formic acid?
The canonical SMILES for 5-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;formic acid is COC[C@@]12COC[C@@H]1CN(Cc1cc(=O)n3[nH]c(C)cc3n1)C2.O=CO.
What is the InChIKey of 5-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;formic acid?
The InChIKey is CUZPAINMRDXUNN-MIRNQTQTSA-N. The full InChI is InChI=1S/C16H22N4O3.CH2O2/c1-11-3-14-17-13(4-15(21)20(14)18-11)6-19-5-12-7-23-10-16(12,8-19)9-22-2;2-1-3/h3-4,12,18H,5-10H2,1-2H3;1H,(H,2,3)/t12-,16-;/m0./s1.
What are the key properties of 5-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;formic acid?
5-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;formic acid has a molecular weight of 364.40 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;formic acid is sourced from PubChem (CID 171317271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).