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

C22H30N4O4 — CID 1203734

IUPAC(2R)-1-(3,5-dimethylpyrazol-1-yl)-3-[3-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
SMILESCc1cc(C)n(C[C@H](O)COc2cccc(OC[C@H](O)Cn3nc(C)cc3C)c2)n1
InChIInChI=1S/C22H30N4O4/c1-15-8-17(3)25(23-15)11-19(27)13-29-21-6-5-7-22(10-21)30-14-20(28)12-26-18(4)9-16(2)24-26/h5-10,19-20,27-28H,11-14H2,1-4H3/t19-,20+
InChIKeyYPZRXDNIABVGLV-BGYRXZFFSA-N
MW414.51 g/mol
LogP2.19
Rot. Bonds10

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

(2R)-1-(3,5-dimethylpyrazol-1-yl)-3-[3-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol (PubChem CID 1203734) 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-[3-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(3,5-dimethylpyrazol-1-yl)-3-[3-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
PubChem CID1203734
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name(2R)-1-(3,5-dimethylpyrazol-1-yl)-3-[3-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
SMILESCc1cc(C)n(C[C@H](O)COc2cccc(OC[C@H](O)Cn3nc(C)cc3C)c2)n1
InChIInChI=1S/C22H30N4O4/c1-15-8-17(3)25(23-15)11-19(27)13-29-21-6-5-7-22(10-21)30-14-20(28)12-26-18(4)9-16(2)24-26/h5-10,19-20,27-28H,11-14H2,1-4H3/t19-,20+
InChIKeyYPZRXDNIABVGLV-BGYRXZFFSA-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

(2R)-1-(3,5-dimethylpyrazol-1-yl)-3-[4-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 1099341
1-[3-(aminomethyl)phenoxy]-3-(3,5-dimethylpyrazol-1-yl)propan-2-ol
CID 43531447
1-(3,5-dimethylpyrazol-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 15943427
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-(3,5-dimethylpyrazol-1-yl)propan-2-ol
CID 1094986
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
(2R)-1-(benzotriazol-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 769663
(2S)-1-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 1119168
1-[3-(2-hydroxy-3-piperidin-1-ylpropoxy)phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 3133154
1-iodo-3-(3-methoxyphenoxy)propan-2-ol
CID 86028408
1-(3-methylphenoxy)-3-piperazin-1-ylpropan-2-ol
CID 3095128

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,5-dimethylpyrazol-1-yl)-3-[3-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol?
The IUPAC name of (2R)-1-(3,5-dimethylpyrazol-1-yl)-3-[3-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol (CID 1203734) is (2R)-1-(3,5-dimethylpyrazol-1-yl)-3-[3-[(2S)-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-[3-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-(3,5-dimethylpyrazol-1-yl)-3-[3-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol is Cc1cc(C)n(C[C@H](O)COc2cccc(OC[C@H](O)Cn3nc(C)cc3C)c2)n1.
What is the InChIKey of (2R)-1-(3,5-dimethylpyrazol-1-yl)-3-[3-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol?
The InChIKey is YPZRXDNIABVGLV-BGYRXZFFSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-15-8-17(3)25(23-15)11-19(27)13-29-21-6-5-7-22(10-21)30-14-20(28)12-26-18(4)9-16(2)24-26/h5-10,19-20,27-28H,11-14H2,1-4H3/t19-,20+.
What are the key properties of (2R)-1-(3,5-dimethylpyrazol-1-yl)-3-[3-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol?
(2R)-1-(3,5-dimethylpyrazol-1-yl)-3-[3-[(2S)-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-[3-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol is sourced from PubChem (CID 1203734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).