(3aS,4R,7aR)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

C19H23ClFN3O3S — CID 93239024

IUPAC(3aS,4R,7aR)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1C[C@@H]2CCC[C@](O)(c3cccc(F)c3)[C@@H]2C1
InChIInChI=1S/C19H23ClFN3O3S/c1-12-17(18(20)23(2)22-12)28(26,27)24-10-13-5-4-8-19(25,16(13)11-24)14-6-3-7-15(21)9-14/h3,6-7,9,13,16,25H,4-5,8,10-11H2,1-2H3/t13-,16+,19-/m0/s1
InChIKeyDKKXFFQNPBTVFF-CRFBAAHOSA-N
MW427.93 g/mol
LogP2.83
Rot. Bonds3

About (3aS,4R,7aR)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

(3aS,4R,7aR)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (PubChem CID 93239024) has the molecular formula C19H23ClFN3O3S and a molecular weight of 427.93 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.

Molecular Properties

Compound Name(3aS,4R,7aR)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
PubChem CID93239024
Molecular FormulaC19H23ClFN3O3S
Molecular Weight427.93 g/mol
Exact Mass427.11
IUPAC Name(3aS,4R,7aR)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1C[C@@H]2CCC[C@](O)(c3cccc(F)c3)[C@@H]2C1
InChIInChI=1S/C19H23ClFN3O3S/c1-12-17(18(20)23(2)22-12)28(26,27)24-10-13-5-4-8-19(25,16(13)11-24)14-6-3-7-15(21)9-14/h3,6-7,9,13,16,25H,4-5,8,10-11H2,1-2H3/t13-,16+,19-/m0/s1
InChIKeyDKKXFFQNPBTVFF-CRFBAAHOSA-N
XLogP2.83
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,4R,7aR)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The IUPAC name of (3aS,4R,7aR)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (CID 93239024) is (3aS,4R,7aR)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.
What is the SMILES notation for (3aS,4R,7aR)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The canonical SMILES for (3aS,4R,7aR)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is Cc1nn(C)c(Cl)c1S(=O)(=O)N1C[C@@H]2CCC[C@](O)(c3cccc(F)c3)[C@@H]2C1.
What is the InChIKey of (3aS,4R,7aR)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The InChIKey is DKKXFFQNPBTVFF-CRFBAAHOSA-N. The full InChI is InChI=1S/C19H23ClFN3O3S/c1-12-17(18(20)23(2)22-12)28(26,27)24-10-13-5-4-8-19(25,16(13)11-24)14-6-3-7-15(21)9-14/h3,6-7,9,13,16,25H,4-5,8,10-11H2,1-2H3/t13-,16+,19-/m0/s1.
What are the key properties of (3aS,4R,7aR)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
(3aS,4R,7aR)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol has a molecular weight of 427.93 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is sourced from PubChem (CID 93239024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).