(3aS,5S,6S,7aR)-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C16H23N5O — CID 154813196

IUPAC(3aS,5S,6S,7aR)-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCn1nccc1CN1C[C@H]2C[C@H](O)[C@@H](n3cccn3)C[C@H]2C1
InChIInChI=1S/C16H23N5O/c1-19-14(3-5-17-19)11-20-9-12-7-15(21-6-2-4-18-21)16(22)8-13(12)10-20/h2-6,12-13,15-16,22H,7-11H2,1H3/t12-,13+,15-,16-/m0/s1
InChIKeyFNGVYJZZRQWMMP-XRGAULLZSA-N
MW301.39 g/mol
LogP1.06
Rot. Bonds3

About (3aS,5S,6S,7aR)-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aS,5S,6S,7aR)-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 154813196) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is (3aS,5S,6S,7aR)-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aS,5S,6S,7aR)-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID154813196
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name(3aS,5S,6S,7aR)-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCn1nccc1CN1C[C@H]2C[C@H](O)[C@@H](n3cccn3)C[C@H]2C1
InChIInChI=1S/C16H23N5O/c1-19-14(3-5-17-19)11-20-9-12-7-15(21-6-2-4-18-21)16(22)8-13(12)10-20/h2-6,12-13,15-16,22H,7-11H2,1H3/t12-,13+,15-,16-/m0/s1
InChIKeyFNGVYJZZRQWMMP-XRGAULLZSA-N
XLogP1.06
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,5S,6S,7aR)-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S,7aR)-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aS,5S,6S,7aR)-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 154813196) is (3aS,5S,6S,7aR)-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aS,5S,6S,7aR)-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aS,5S,6S,7aR)-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is Cn1nccc1CN1C[C@H]2C[C@H](O)[C@@H](n3cccn3)C[C@H]2C1.
What is the InChIKey of (3aS,5S,6S,7aR)-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is FNGVYJZZRQWMMP-XRGAULLZSA-N. The full InChI is InChI=1S/C16H23N5O/c1-19-14(3-5-17-19)11-20-9-12-7-15(21-6-2-4-18-21)16(22)8-13(12)10-20/h2-6,12-13,15-16,22H,7-11H2,1H3/t12-,13+,15-,16-/m0/s1.
What are the key properties of (3aS,5S,6S,7aR)-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aS,5S,6S,7aR)-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 301.39 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,7aR)-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 154813196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).