(3aS,5S,6S,7aR)-2-(1H-imidazol-2-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C15H21N5O — CID 154813192

IUPAC(3aS,5S,6S,7aR)-2-(1H-imidazol-2-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@H]1C[C@@H]2CN(Cc3ncc[nH]3)C[C@@H]2C[C@@H]1n1cccn1
InChIInChI=1S/C15H21N5O/c21-14-7-12-9-19(10-15-16-3-4-17-15)8-11(12)6-13(14)20-5-1-2-18-20/h1-5,11-14,21H,6-10H2,(H,16,17)/t11-,12+,13-,14-/m0/s1
InChIKeyLJVKKTNCCBIRMW-CRWXNKLISA-N
MW287.37 g/mol
LogP1.05
Rot. Bonds3

About (3aS,5S,6S,7aR)-2-(1H-imidazol-2-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aS,5S,6S,7aR)-2-(1H-imidazol-2-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 154813192) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is (3aS,5S,6S,7aR)-2-(1H-imidazol-2-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aS,5S,6S,7aR)-2-(1H-imidazol-2-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID154813192
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name(3aS,5S,6S,7aR)-2-(1H-imidazol-2-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@H]1C[C@@H]2CN(Cc3ncc[nH]3)C[C@@H]2C[C@@H]1n1cccn1
InChIInChI=1S/C15H21N5O/c21-14-7-12-9-19(10-15-16-3-4-17-15)8-11(12)6-13(14)20-5-1-2-18-20/h1-5,11-14,21H,6-10H2,(H,16,17)/t11-,12+,13-,14-/m0/s1
InChIKeyLJVKKTNCCBIRMW-CRWXNKLISA-N
XLogP1.05
TPSA69.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,5S,6S,7aR)-2-(1H-imidazol-2-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Related Compounds

(1R,2R,3S)-3-[[cyclohexyl(1H-imidazol-2-yl)methyl]amino]-2-pyrazol-1-ylcyclobutan-1-ol
CID 137880927
(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(1-methylimidazol-2-yl)methyl]-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154812931
(3aS,5S,6S,7aR)-5-methoxy-2-[(1-methylimidazol-2-yl)methyl]-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154812955
(3aS,5S,6S,7aR)-2-[(1-methylimidazol-2-yl)methyl]-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 154813001
(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(1-methylimidazol-2-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154813109
(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-(1H-imidazol-2-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154813120
(3aS,5S,6S,7aR)-5-methoxy-2-[(1-methylimidazol-2-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154813133
(3aS,5S,6S,7aR)-2-(1H-imidazol-2-ylmethyl)-5-methoxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154813144
(3aS,5S,6S,7aR)-2-[(1-methylimidazol-2-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 154813180
trans-(1R,2R)-2-(1H-imidazol-2-ylmethylamino)-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol
CID 167933519
(3aS,5S,6S,7aR)-6-(2-methylimidazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 171155911
rel-(3aR,5R,6R,7aS)-2-(3-ethyl-1-methyl-1H-1,2,4-triazol-5-yl)-6-(1H-pyrazol-1-yl)octahydro-1H-isoindol-5-ol
CID 172422134

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S,7aR)-2-(1H-imidazol-2-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aS,5S,6S,7aR)-2-(1H-imidazol-2-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 154813192) is (3aS,5S,6S,7aR)-2-(1H-imidazol-2-ylmethyl)-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-(1H-imidazol-2-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aS,5S,6S,7aR)-2-(1H-imidazol-2-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is O[C@H]1C[C@@H]2CN(Cc3ncc[nH]3)C[C@@H]2C[C@@H]1n1cccn1.
What is the InChIKey of (3aS,5S,6S,7aR)-2-(1H-imidazol-2-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is LJVKKTNCCBIRMW-CRWXNKLISA-N. The full InChI is InChI=1S/C15H21N5O/c21-14-7-12-9-19(10-15-16-3-4-17-15)8-11(12)6-13(14)20-5-1-2-18-20/h1-5,11-14,21H,6-10H2,(H,16,17)/t11-,12+,13-,14-/m0/s1.
What are the key properties of (3aS,5S,6S,7aR)-2-(1H-imidazol-2-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aS,5S,6S,7aR)-2-(1H-imidazol-2-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 287.37 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,7aR)-2-(1H-imidazol-2-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 154813192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).