3-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]propane-1,2-diol

C22H26FN3O3 — CID 45229661

IUPAC3-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]propane-1,2-diol
SMILESCOc1ccc(-c2nn(-c3ccccc3C)cc2CN(C)CC(O)CO)cc1F
InChIInChI=1S/C22H26FN3O3/c1-15-6-4-5-7-20(15)26-12-17(11-25(2)13-18(28)14-27)22(24-26)16-8-9-21(29-3)19(23)10-16/h4-10,12,18,27-28H,11,13-14H2,1-3H3
InChIKeyUCRHJBXKMUFLGP-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.78
Rot. Bonds8

About 3-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]propane-1,2-diol

3-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]propane-1,2-diol (PubChem CID 45229661) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]propane-1,2-diol
PubChem CID45229661
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Name3-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]propane-1,2-diol
SMILESCOc1ccc(-c2nn(-c3ccccc3C)cc2CN(C)CC(O)CO)cc1F
InChIInChI=1S/C22H26FN3O3/c1-15-6-4-5-7-20(15)26-12-17(11-25(2)13-18(28)14-27)22(24-26)16-8-9-21(29-3)19(23)10-16/h4-10,12,18,27-28H,11,13-14H2,1-3H3
InChIKeyUCRHJBXKMUFLGP-UHFFFAOYSA-N
XLogP2.78
TPSA70.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]propane-1,2-diol?
The IUPAC name of 3-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]propane-1,2-diol (CID 45229661) is 3-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]propane-1,2-diol.
What is the SMILES notation for 3-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]propane-1,2-diol?
The canonical SMILES for 3-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]propane-1,2-diol is COc1ccc(-c2nn(-c3ccccc3C)cc2CN(C)CC(O)CO)cc1F.
What is the InChIKey of 3-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]propane-1,2-diol?
The InChIKey is UCRHJBXKMUFLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-15-6-4-5-7-20(15)26-12-17(11-25(2)13-18(28)14-27)22(24-26)16-8-9-21(29-3)19(23)10-16/h4-10,12,18,27-28H,11,13-14H2,1-3H3.
What are the key properties of 3-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]propane-1,2-diol?
3-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]propane-1,2-diol has a molecular weight of 399.47 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]propane-1,2-diol is sourced from PubChem (CID 45229661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).