[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-amino-4-chloro-1H-pyrazol-5-yl)methanone

C12H17ClN4O3 — CID 77085722

IUPAC[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-amino-4-chloro-1H-pyrazol-5-yl)methanone
SMILESNc1n[nH]c(C(=O)N2C[C@H]3C[C@H](O)[C@H](O)C[C@H]3C2)c1Cl
InChIInChI=1S/C12H17ClN4O3/c13-9-10(15-16-11(9)14)12(20)17-3-5-1-7(18)8(19)2-6(5)4-17/h5-8,18-19H,1-4H2,(H3,14,15,16)/t5-,6+,7+,8-
InChIKeyQSGKYBGSLVSHJL-SOSBWXJGSA-N
MW300.75 g/mol
LogP-0.15
Rot. Bonds1

About [(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-amino-4-chloro-1H-pyrazol-5-yl)methanone

[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-amino-4-chloro-1H-pyrazol-5-yl)methanone (PubChem CID 77085722) has the molecular formula C12H17ClN4O3 and a molecular weight of 300.75 g/mol. Its IUPAC name is [(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-amino-4-chloro-1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-amino-4-chloro-1H-pyrazol-5-yl)methanone
PubChem CID77085722
Molecular FormulaC12H17ClN4O3
Molecular Weight300.75 g/mol
Exact Mass300.10
IUPAC Name[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-amino-4-chloro-1H-pyrazol-5-yl)methanone
SMILESNc1n[nH]c(C(=O)N2C[C@H]3C[C@H](O)[C@H](O)C[C@H]3C2)c1Cl
InChIInChI=1S/C12H17ClN4O3/c13-9-10(15-16-11(9)14)12(20)17-3-5-1-7(18)8(19)2-6(5)4-17/h5-8,18-19H,1-4H2,(H3,14,15,16)/t5-,6+,7+,8-
InChIKeyQSGKYBGSLVSHJL-SOSBWXJGSA-N
XLogP-0.15
TPSA115.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-amino-4-chloro-1H-pyrazol-5-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-amino-4-chloro-1H-pyrazol-5-yl)methanone?
The IUPAC name of [(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-amino-4-chloro-1H-pyrazol-5-yl)methanone (CID 77085722) is [(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-amino-4-chloro-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-amino-4-chloro-1H-pyrazol-5-yl)methanone?
The canonical SMILES for [(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-amino-4-chloro-1H-pyrazol-5-yl)methanone is Nc1n[nH]c(C(=O)N2C[C@H]3C[C@H](O)[C@H](O)C[C@H]3C2)c1Cl.
What is the InChIKey of [(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-amino-4-chloro-1H-pyrazol-5-yl)methanone?
The InChIKey is QSGKYBGSLVSHJL-SOSBWXJGSA-N. The full InChI is InChI=1S/C12H17ClN4O3/c13-9-10(15-16-11(9)14)12(20)17-3-5-1-7(18)8(19)2-6(5)4-17/h5-8,18-19H,1-4H2,(H3,14,15,16)/t5-,6+,7+,8-.
What are the key properties of [(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-amino-4-chloro-1H-pyrazol-5-yl)methanone?
[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-amino-4-chloro-1H-pyrazol-5-yl)methanone has a molecular weight of 300.75 g/mol, XLogP of -0.15, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-amino-4-chloro-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 77085722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).