(2R)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol

C22H30N4O4 — CID 1099341

IUPAC(2R)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
SMILESCc1cc(C)n(C[C@@H](O)COc2ccc(OC[C@H](O)Cn3nc(C)cc3C)cc2)n1
InChIInChI=1S/C22H30N4O4/c1-15-9-17(3)25(23-15)11-19(27)13-29-21-5-7-22(8-6-21)30-14-20(28)12-26-18(4)10-16(2)24-26/h5-10,19-20,27-28H,11-14H2,1-4H3/t19-,20-/m1/s1
InChIKeyYMCJBCBSZLKAPL-WOJBJXKFSA-N
MW414.51 g/mol
LogP2.19
Rot. Bonds10

About (2R)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol

(2R)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol (PubChem CID 1099341) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is (2R)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
PubChem CID1099341
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name(2R)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
SMILESCc1cc(C)n(C[C@@H](O)COc2ccc(OC[C@H](O)Cn3nc(C)cc3C)cc2)n1
InChIInChI=1S/C22H30N4O4/c1-15-9-17(3)25(23-15)11-19(27)13-29-21-5-7-22(8-6-21)30-14-20(28)12-26-18(4)10-16(2)24-26/h5-10,19-20,27-28H,11-14H2,1-4H3/t19-,20-/m1/s1
InChIKeyYMCJBCBSZLKAPL-WOJBJXKFSA-N
XLogP2.19
TPSA94.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3,5-dimethylpyrazol-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 15943427
(2R)-1-(3,5-dimethylpyrazol-1-yl)-3-[3-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 1203734
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-(3,5-dimethylpyrazol-1-yl)propan-2-ol
CID 1094986
1-[3-(aminomethyl)phenoxy]-3-(3,5-dimethylpyrazol-1-yl)propan-2-ol
CID 43531447
1-(3,5-dimethylpyrazol-1-yl)-3-propan-2-yloxypropan-2-ol
CID 63988452
(2R)-1-(3,5-dimethylpyrazol-1-yl)-3-(2,4,6-trichlorophenoxy)propan-2-ol
CID 807758
2-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-6-methylpyridazin-3-one
CID 110929790
2-[4-[2-hydroxy-3-(3-methyl-6-oxopyridazin-1-yl)propoxy]phenyl]acetonitrile
CID 110929772
1-(4-chlorophenoxy)-3-(2-ethyl-5-methylpyrazol-3-yl)propan-2-ol
CID 105109545
2-(3,5-dimethylpyrazol-1-yl)-1-(4-propoxyphenyl)ethanamine
CID 16783595
1-(4-chlorophenoxy)-3-(3,4,5-trimethylpyrazol-1-yl)propan-2-ol
CID 86807083
4-[3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 56781763

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol?
The IUPAC name of (2R)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol (CID 1099341) is (2R)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol is Cc1cc(C)n(C[C@@H](O)COc2ccc(OC[C@H](O)Cn3nc(C)cc3C)cc2)n1.
What is the InChIKey of (2R)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol?
The InChIKey is YMCJBCBSZLKAPL-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-15-9-17(3)25(23-15)11-19(27)13-29-21-5-7-22(8-6-21)30-14-20(28)12-26-18(4)10-16(2)24-26/h5-10,19-20,27-28H,11-14H2,1-4H3/t19-,20-/m1/s1.
What are the key properties of (2R)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol?
(2R)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol has a molecular weight of 414.51 g/mol, XLogP of 2.19, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol is sourced from PubChem (CID 1099341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).