3-[(3R)-3-[1-(oxan-2-yl)-3-(1H-pyrazol-4-yl)indazol-5-yl]oxybutoxy]propan-1-ol

C22H30N4O4 — CID 165127682

IUPAC3-[(3R)-3-[1-(oxan-2-yl)-3-(1H-pyrazol-4-yl)indazol-5-yl]oxybutoxy]propan-1-ol
SMILESC[C@H](CCOCCCO)Oc1ccc2c(c1)c(-c1cn[nH]c1)nn2C1CCCCO1
InChIInChI=1S/C22H30N4O4/c1-16(8-12-28-10-4-9-27)30-18-6-7-20-19(13-18)22(17-14-23-24-15-17)25-26(20)21-5-2-3-11-29-21/h6-7,13-16,21,27H,2-5,8-12H2,1H3,(H,23,24)/t16-,21?/m1/s1
InChIKeyVVCMSNIVJVGJPY-UJONTBEJSA-N
MW414.51 g/mol
LogP3.68
Rot. Bonds10

About 3-[(3R)-3-[1-(oxan-2-yl)-3-(1H-pyrazol-4-yl)indazol-5-yl]oxybutoxy]propan-1-ol

3-[(3R)-3-[1-(oxan-2-yl)-3-(1H-pyrazol-4-yl)indazol-5-yl]oxybutoxy]propan-1-ol (PubChem CID 165127682) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-[(3R)-3-[1-(oxan-2-yl)-3-(1H-pyrazol-4-yl)indazol-5-yl]oxybutoxy]propan-1-ol.

Molecular Properties

Compound Name3-[(3R)-3-[1-(oxan-2-yl)-3-(1H-pyrazol-4-yl)indazol-5-yl]oxybutoxy]propan-1-ol
PubChem CID165127682
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name3-[(3R)-3-[1-(oxan-2-yl)-3-(1H-pyrazol-4-yl)indazol-5-yl]oxybutoxy]propan-1-ol
SMILESC[C@H](CCOCCCO)Oc1ccc2c(c1)c(-c1cn[nH]c1)nn2C1CCCCO1
InChIInChI=1S/C22H30N4O4/c1-16(8-12-28-10-4-9-27)30-18-6-7-20-19(13-18)22(17-14-23-24-15-17)25-26(20)21-5-2-3-11-29-21/h6-7,13-16,21,27H,2-5,8-12H2,1H3,(H,23,24)/t16-,21?/m1/s1
InChIKeyVVCMSNIVJVGJPY-UJONTBEJSA-N
XLogP3.68
TPSA94.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxybutoxy]propan-1-ol
CID 174172938
4-[(2S)-4-hydroxybutan-2-yl]oxy-2-[1-(oxan-2-yl)-3-(1H-pyrazol-4-yl)indazol-5-yl]butan-1-ol
CID 174172992
5-[5-[3-(2-hydroxyethoxy)propoxy]-1-(oxan-2-yl)indazol-3-yl]pyridin-3-ol
CID 165127050
2-[2-[2-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]propoxy]ethoxy]ethanol
CID 174203689
[(2R)-4-[(2S)-2-[[5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]oxy]propoxy]butan-2-yl] methanesulfonate
CID 170698515
[(2S)-4-[(2S)-2-[[5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]oxy]propoxy]butan-2-yl] methanesulfonate
CID 165127520
(2R)-4-[3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]propoxy]butan-2-ol
CID 165126955
tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[5-[1-(3-phenylmethoxybutoxy)propan-2-yloxy]-3-pyridinyl]indazol-5-yl]oxysilane
CID 174203597
2-[4-[5-[4-(methylamino)butan-2-yloxy]-1-(oxan-2-yl)indazol-3-yl]triazol-2-yl]ethyl formate
CID 166835936
(2R)-4-[3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]triazol-2-yl]propoxy]butan-2-ol
CID 165127885
methyl 3-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]benzoate
CID 135298188
3-(2-chloropyrimidin-5-yl)-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazole
CID 169101649

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[1-(oxan-2-yl)-3-(1H-pyrazol-4-yl)indazol-5-yl]oxybutoxy]propan-1-ol?
The IUPAC name of 3-[(3R)-3-[1-(oxan-2-yl)-3-(1H-pyrazol-4-yl)indazol-5-yl]oxybutoxy]propan-1-ol (CID 165127682) is 3-[(3R)-3-[1-(oxan-2-yl)-3-(1H-pyrazol-4-yl)indazol-5-yl]oxybutoxy]propan-1-ol.
What is the SMILES notation for 3-[(3R)-3-[1-(oxan-2-yl)-3-(1H-pyrazol-4-yl)indazol-5-yl]oxybutoxy]propan-1-ol?
The canonical SMILES for 3-[(3R)-3-[1-(oxan-2-yl)-3-(1H-pyrazol-4-yl)indazol-5-yl]oxybutoxy]propan-1-ol is C[C@H](CCOCCCO)Oc1ccc2c(c1)c(-c1cn[nH]c1)nn2C1CCCCO1.
What is the InChIKey of 3-[(3R)-3-[1-(oxan-2-yl)-3-(1H-pyrazol-4-yl)indazol-5-yl]oxybutoxy]propan-1-ol?
The InChIKey is VVCMSNIVJVGJPY-UJONTBEJSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-16(8-12-28-10-4-9-27)30-18-6-7-20-19(13-18)22(17-14-23-24-15-17)25-26(20)21-5-2-3-11-29-21/h6-7,13-16,21,27H,2-5,8-12H2,1H3,(H,23,24)/t16-,21?/m1/s1.
What are the key properties of 3-[(3R)-3-[1-(oxan-2-yl)-3-(1H-pyrazol-4-yl)indazol-5-yl]oxybutoxy]propan-1-ol?
3-[(3R)-3-[1-(oxan-2-yl)-3-(1H-pyrazol-4-yl)indazol-5-yl]oxybutoxy]propan-1-ol has a molecular weight of 414.51 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[1-(oxan-2-yl)-3-(1H-pyrazol-4-yl)indazol-5-yl]oxybutoxy]propan-1-ol is sourced from PubChem (CID 165127682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).