5-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;formic acid

C20H26N6O4 — CID 172911007

IUPAC5-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;formic acid
SMILESCc1cc2nc(CN3C[C@H]4C[C@@H](n5cccn5)[C@H](O)C[C@H]4C3)cc(=O)n2[nH]1.O=CO
InChIInChI=1S/C19H24N6O2.CH2O2/c1-12-5-18-21-15(8-19(27)25(18)22-12)11-23-9-13-6-16(24-4-2-3-20-24)17(26)7-14(13)10-23;2-1-3/h2-5,8,13-14,16-17,22,26H,6-7,9-11H2,1H3;1H,(H,2,3)/t13-,14+,16-,17-;/m1./s1
InChIKeyRAIYFCXYNFJIDS-LHWYTNQQSA-N
MW414.47 g/mol
LogP0.67
Rot. Bonds3

About 5-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;formic acid

5-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;formic acid (PubChem CID 172911007) has the molecular formula C20H26N6O4 and a molecular weight of 414.47 g/mol. Its IUPAC name is 5-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;formic acid.

Molecular Properties

Compound Name5-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;formic acid
PubChem CID172911007
Molecular FormulaC20H26N6O4
Molecular Weight414.47 g/mol
Exact Mass414.20
IUPAC Name5-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;formic acid
SMILESCc1cc2nc(CN3C[C@H]4C[C@@H](n5cccn5)[C@H](O)C[C@H]4C3)cc(=O)n2[nH]1.O=CO
InChIInChI=1S/C19H24N6O2.CH2O2/c1-12-5-18-21-15(8-19(27)25(18)22-12)11-23-9-13-6-16(24-4-2-3-20-24)17(26)7-14(13)10-23;2-1-3/h2-5,8,13-14,16-17,22,26H,6-7,9-11H2,1H3;1H,(H,2,3)/t13-,14+,16-,17-;/m1./s1
InChIKeyRAIYFCXYNFJIDS-LHWYTNQQSA-N
XLogP0.67
TPSA128.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;formic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;formic acid?
The IUPAC name of 5-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;formic acid (CID 172911007) is 5-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;formic acid.
What is the SMILES notation for 5-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;formic acid?
The canonical SMILES for 5-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;formic acid is Cc1cc2nc(CN3C[C@H]4C[C@@H](n5cccn5)[C@H](O)C[C@H]4C3)cc(=O)n2[nH]1.O=CO.
What is the InChIKey of 5-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;formic acid?
The InChIKey is RAIYFCXYNFJIDS-LHWYTNQQSA-N. The full InChI is InChI=1S/C19H24N6O2.CH2O2/c1-12-5-18-21-15(8-19(27)25(18)22-12)11-23-9-13-6-16(24-4-2-3-20-24)17(26)7-14(13)10-23;2-1-3/h2-5,8,13-14,16-17,22,26H,6-7,9-11H2,1H3;1H,(H,2,3)/t13-,14+,16-,17-;/m1./s1.
What are the key properties of 5-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;formic acid?
5-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;formic acid has a molecular weight of 414.47 g/mol, XLogP of 0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;formic acid is sourced from PubChem (CID 172911007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).