4-(3-fluorophenyl)-2-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

C22H30FN3O — CID 46961121

IUPAC4-(3-fluorophenyl)-2-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCCCn1ncc(CN2CC3CCCC(O)(c4cccc(F)c4)C3C2)c1C
InChIInChI=1S/C22H30FN3O/c1-3-10-26-16(2)18(12-24-26)14-25-13-17-6-5-9-22(27,21(17)15-25)19-7-4-8-20(23)11-19/h4,7-8,11-12,17,21,27H,3,5-6,9-10,13-15H2,1-2H3
InChIKeyDPVHVEQGWXSMLA-UHFFFAOYSA-N
MW371.50 g/mol
LogP3.86
Rot. Bonds5

About 4-(3-fluorophenyl)-2-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

4-(3-fluorophenyl)-2-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (PubChem CID 46961121) has the molecular formula C22H30FN3O and a molecular weight of 371.50 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-2-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.

Molecular Properties

Compound Name4-(3-fluorophenyl)-2-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
PubChem CID46961121
Molecular FormulaC22H30FN3O
Molecular Weight371.50 g/mol
Exact Mass371.24
IUPAC Name4-(3-fluorophenyl)-2-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCCCn1ncc(CN2CC3CCCC(O)(c4cccc(F)c4)C3C2)c1C
InChIInChI=1S/C22H30FN3O/c1-3-10-26-16(2)18(12-24-26)14-25-13-17-6-5-9-22(27,21(17)15-25)19-7-4-8-20(23)11-19/h4,7-8,11-12,17,21,27H,3,5-6,9-10,13-15H2,1-2H3
InChIKeyDPVHVEQGWXSMLA-UHFFFAOYSA-N
XLogP3.86
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenyl-3-pyrrolidin-1-ylpiperidin-4-ol
CID 87053365
(3R,4R)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-phenyl-3-(1-pyrrolidinyl)hexahydro-4-pyridinol
CID 87053364
1-[(1,3-Dimethylpyrazol-4-yl)methyl]-4-phenyl-3-pyrrolidin-1-ylpiperidin-4-ol
CID 156601718
1-[(1,5-Dimethylpyrazol-4-yl)methyl]-4-phenyl-3-pyrrolidin-1-ylpiperidin-4-ol
CID 156601720
8-[(1-Ethylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 16673441
8-[(1-Ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 16673442
3-(2-Fluorophenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 16673443
3-(2-Fluorophenyl)-8-[(1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 16673444
8-[(1-Ethenyl-3-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 16673727
3-(3-Fluorophenyl)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 16673792
1-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-2-phenylpropan-2-ol
CID 15604892
2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)phenyl]ethanol
CID 15605294

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-2-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The IUPAC name of 4-(3-fluorophenyl)-2-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (CID 46961121) is 4-(3-fluorophenyl)-2-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.
What is the SMILES notation for 4-(3-fluorophenyl)-2-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The canonical SMILES for 4-(3-fluorophenyl)-2-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is CCCn1ncc(CN2CC3CCCC(O)(c4cccc(F)c4)C3C2)c1C.
What is the InChIKey of 4-(3-fluorophenyl)-2-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The InChIKey is DPVHVEQGWXSMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O/c1-3-10-26-16(2)18(12-24-26)14-25-13-17-6-5-9-22(27,21(17)15-25)19-7-4-8-20(23)11-19/h4,7-8,11-12,17,21,27H,3,5-6,9-10,13-15H2,1-2H3.
What are the key properties of 4-(3-fluorophenyl)-2-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
4-(3-fluorophenyl)-2-[(5-methyl-1-propylpyrazol-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 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-2-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is sourced from PubChem (CID 46961121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).