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

C20H26FN3O — CID 46961120

IUPAC2-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCc1nn(C)cc1CN1CC2CCCC(O)(c3cccc(F)c3)C2C1
InChIInChI=1S/C20H26FN3O/c1-14-16(10-23(2)22-14)12-24-11-15-5-4-8-20(25,19(15)13-24)17-6-3-7-18(21)9-17/h3,6-7,9-10,15,19,25H,4-5,8,11-13H2,1-2H3
InChIKeyMTPKGDWXUYCGBJ-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.99
Rot. Bonds3

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

2-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (PubChem CID 46961120) has the molecular formula C20H26FN3O and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.

Molecular Properties

Compound Name2-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
PubChem CID46961120
Molecular FormulaC20H26FN3O
Molecular Weight343.45 g/mol
Exact Mass343.21
IUPAC Name2-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCc1nn(C)cc1CN1CC2CCCC(O)(c3cccc(F)c3)C2C1
InChIInChI=1S/C20H26FN3O/c1-14-16(10-23(2)22-14)12-24-11-15-5-4-8-20(25,19(15)13-24)17-6-3-7-18(21)9-17/h3,6-7,9-10,15,19,25H,4-5,8,11-13H2,1-2H3
InChIKeyMTPKGDWXUYCGBJ-UHFFFAOYSA-N
XLogP2.99
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.99
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]piperidin-4-yl]-phenylmethanol
CID 53193347
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
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 2-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The IUPAC name of 2-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (CID 46961120) is 2-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.
What is the SMILES notation for 2-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The canonical SMILES for 2-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is Cc1nn(C)cc1CN1CC2CCCC(O)(c3cccc(F)c3)C2C1.
What is the InChIKey of 2-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The InChIKey is MTPKGDWXUYCGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O/c1-14-16(10-23(2)22-14)12-24-11-15-5-4-8-20(25,19(15)13-24)17-6-3-7-18(21)9-17/h3,6-7,9-10,15,19,25H,4-5,8,11-13H2,1-2H3.
What are the key properties of 2-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
2-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol has a molecular weight of 343.45 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is sourced from PubChem (CID 46961120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).