(3aS,4S,7aR)-4-ethyl-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

C22H30FN3O — CID 163315930

IUPAC(3aS,4S,7aR)-4-ethyl-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCC[C@]1(O)CCC[C@H]2CN(Cc3c(C)nn(-c4ccc(F)cc4)c3C)C[C@H]21
InChIInChI=1S/C22H30FN3O/c1-4-22(27)11-5-6-17-12-25(14-21(17)22)13-20-15(2)24-26(16(20)3)19-9-7-18(23)8-10-19/h7-10,17,21,27H,4-6,11-14H2,1-3H3/t17-,21+,22-/m0/s1
InChIKeyKMABPICRNIJEOA-WTOYTKOKSA-N
MW371.50 g/mol
LogP4.00
Rot. Bonds4

About (3aS,4S,7aR)-4-ethyl-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

(3aS,4S,7aR)-4-ethyl-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (PubChem CID 163315930) has the molecular formula C22H30FN3O and a molecular weight of 371.50 g/mol. Its IUPAC name is (3aS,4S,7aR)-4-ethyl-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.

Molecular Properties

Compound Name(3aS,4S,7aR)-4-ethyl-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
PubChem CID163315930
Molecular FormulaC22H30FN3O
Molecular Weight371.50 g/mol
Exact Mass371.24
IUPAC Name(3aS,4S,7aR)-4-ethyl-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCC[C@]1(O)CCC[C@H]2CN(Cc3c(C)nn(-c4ccc(F)cc4)c3C)C[C@H]21
InChIInChI=1S/C22H30FN3O/c1-4-22(27)11-5-6-17-12-25(14-21(17)22)13-20-15(2)24-26(16(20)3)19-9-7-18(23)8-10-19/h7-10,17,21,27H,4-6,11-14H2,1-3H3/t17-,21+,22-/m0/s1
InChIKeyKMABPICRNIJEOA-WTOYTKOKSA-N
XLogP4.00
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,4S,7aR)-4-ethyl-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-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,4S,7aR)-4-ethyl-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The IUPAC name of (3aS,4S,7aR)-4-ethyl-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (CID 163315930) is (3aS,4S,7aR)-4-ethyl-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.
What is the SMILES notation for (3aS,4S,7aR)-4-ethyl-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The canonical SMILES for (3aS,4S,7aR)-4-ethyl-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is CC[C@]1(O)CCC[C@H]2CN(Cc3c(C)nn(-c4ccc(F)cc4)c3C)C[C@H]21.
What is the InChIKey of (3aS,4S,7aR)-4-ethyl-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The InChIKey is KMABPICRNIJEOA-WTOYTKOKSA-N. The full InChI is InChI=1S/C22H30FN3O/c1-4-22(27)11-5-6-17-12-25(14-21(17)22)13-20-15(2)24-26(16(20)3)19-9-7-18(23)8-10-19/h7-10,17,21,27H,4-6,11-14H2,1-3H3/t17-,21+,22-/m0/s1.
What are the key properties of (3aS,4S,7aR)-4-ethyl-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
(3aS,4S,7aR)-4-ethyl-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol has a molecular weight of 371.50 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-4-ethyl-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is sourced from PubChem (CID 163315930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).