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

C20H29N5O — CID 154813125

IUPAC(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCn1nccc1CN1C[C@H]2C[C@H](OCC3CC3)[C@@H](n3cccn3)C[C@H]2C1
InChIInChI=1S/C20H29N5O/c1-23-18(5-7-21-23)13-24-11-16-9-19(25-8-2-6-22-25)20(10-17(16)12-24)26-14-15-3-4-15/h2,5-8,15-17,19-20H,3-4,9-14H2,1H3/t16-,17+,19-,20-/m0/s1
InChIKeyVTOAIZBWBCKOBV-HNJRGHQBSA-N
MW355.49 g/mol
LogP2.49
Rot. Bonds6

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

(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 154813125) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID154813125
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCn1nccc1CN1C[C@H]2C[C@H](OCC3CC3)[C@@H](n3cccn3)C[C@H]2C1
InChIInChI=1S/C20H29N5O/c1-23-18(5-7-21-23)13-24-11-16-9-19(25-8-2-6-22-25)20(10-17(16)12-24)26-14-15-3-4-15/h2,5-8,15-17,19-20H,3-4,9-14H2,1H3/t16-,17+,19-,20-/m0/s1
InChIKeyVTOAIZBWBCKOBV-HNJRGHQBSA-N
XLogP2.49
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 154813125) is (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole is Cn1nccc1CN1C[C@H]2C[C@H](OCC3CC3)[C@@H](n3cccn3)C[C@H]2C1.
What is the InChIKey of (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is VTOAIZBWBCKOBV-HNJRGHQBSA-N. The full InChI is InChI=1S/C20H29N5O/c1-23-18(5-7-21-23)13-24-11-16-9-19(25-8-2-6-22-25)20(10-17(16)12-24)26-14-15-3-4-15/h2,5-8,15-17,19-20H,3-4,9-14H2,1H3/t16-,17+,19-,20-/m0/s1.
What are the key properties of (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 355.49 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(2-methylpyrazol-3-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 154813125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).