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

C16H23N3O3 — CID 56866125

IUPAC[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)methanone
SMILESCc1[nH]nc(C2CC2)c1C(=O)N1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1
InChIInChI=1S/C16H23N3O3/c1-8-14(15(18-17-8)9-2-3-9)16(22)19-6-10-4-12(20)13(21)5-11(10)7-19/h9-13,20-21H,2-7H2,1H3,(H,17,18)/t10-,11+,12-,13-/m0/s1
InChIKeyMNGBYCFVUSFQMI-RNJOBUHISA-N
MW305.38 g/mol
LogP0.80
Rot. Bonds2

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

[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)methanone (PubChem CID 56866125) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)methanone
PubChem CID56866125
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)methanone
SMILESCc1[nH]nc(C2CC2)c1C(=O)N1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1
InChIInChI=1S/C16H23N3O3/c1-8-14(15(18-17-8)9-2-3-9)16(22)19-6-10-4-12(20)13(21)5-11(10)7-19/h9-13,20-21H,2-7H2,1H3,(H,17,18)/t10-,11+,12-,13-/m0/s1
InChIKeyMNGBYCFVUSFQMI-RNJOBUHISA-N
XLogP0.80
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3S,4S)-1-(3-cyclopropyl-5-methyl-1H-pyrazole-4-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 72884447
(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 74241208
(3,4-dihydroxypyrrolidin-1-yl)-(3,5-dimethyl-1H-pyrazol-4-yl)methanone
CID 106673072
(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-(4-pyridin-4-yloxypiperidin-1-yl)methanone
CID 118760999
(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]methanone
CID 72934246
2-(3-cyclopropyl-5-methyl-1H-pyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 118764468
3-cyclopropyl-N-[1-(3-hydroxycyclobutyl)propyl]-5-methyl-1H-pyrazole-4-carboxamide
CID 91796215
[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone
CID 56875020
[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]-(3-chloro-5-cyclopropyl-1H-pyrazol-4-yl)methanone
CID 166256920
[(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
8-(3-cyclopropyl-5-methyl-1H-pyrazole-4-carbonyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172672609
[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone
CID 56918819

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)methanone?
The IUPAC name of [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)methanone (CID 56866125) is [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)methanone.
What is the SMILES notation for [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)methanone?
The canonical SMILES for [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)methanone is Cc1[nH]nc(C2CC2)c1C(=O)N1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1.
What is the InChIKey of [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)methanone?
The InChIKey is MNGBYCFVUSFQMI-RNJOBUHISA-N. The full InChI is InChI=1S/C16H23N3O3/c1-8-14(15(18-17-8)9-2-3-9)16(22)19-6-10-4-12(20)13(21)5-11(10)7-19/h9-13,20-21H,2-7H2,1H3,(H,17,18)/t10-,11+,12-,13-/m0/s1.
What are the key properties of [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)methanone?
[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)methanone has a molecular weight of 305.38 g/mol, XLogP of 0.80, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 56866125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).