1-(oxan-2-yl)-3-[1-[4-(3-phenylmethoxypropoxy)butyl]pyrazol-4-yl]indazol-5-ol

C29H36N4O4 — CID 165127144

IUPAC1-(oxan-2-yl)-3-[1-[4-(3-phenylmethoxypropoxy)butyl]pyrazol-4-yl]indazol-5-ol
SMILESOc1ccc2c(c1)c(-c1cnn(CCCCOCCCOCc3ccccc3)c1)nn2C1CCCCO1
InChIInChI=1S/C29H36N4O4/c34-25-12-13-27-26(19-25)29(31-33(27)28-11-4-6-18-37-28)24-20-30-32(21-24)14-5-7-15-35-16-8-17-36-22-23-9-2-1-3-10-23/h1-3,9-10,12-13,19-21,28,34H,4-8,11,14-18,22H2
InChIKeyXRIFKLTXPLNLEG-UHFFFAOYSA-N
MW504.63 g/mol
LogP5.71
Rot. Bonds13

About 1-(oxan-2-yl)-3-[1-[4-(3-phenylmethoxypropoxy)butyl]pyrazol-4-yl]indazol-5-ol

1-(oxan-2-yl)-3-[1-[4-(3-phenylmethoxypropoxy)butyl]pyrazol-4-yl]indazol-5-ol (PubChem CID 165127144) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is 1-(oxan-2-yl)-3-[1-[4-(3-phenylmethoxypropoxy)butyl]pyrazol-4-yl]indazol-5-ol.

Molecular Properties

Compound Name1-(oxan-2-yl)-3-[1-[4-(3-phenylmethoxypropoxy)butyl]pyrazol-4-yl]indazol-5-ol
PubChem CID165127144
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC Name1-(oxan-2-yl)-3-[1-[4-(3-phenylmethoxypropoxy)butyl]pyrazol-4-yl]indazol-5-ol
SMILESOc1ccc2c(c1)c(-c1cnn(CCCCOCCCOCc3ccccc3)c1)nn2C1CCCCO1
InChIInChI=1S/C29H36N4O4/c34-25-12-13-27-26(19-25)29(31-33(27)28-11-4-6-18-37-28)24-20-30-32(21-24)14-5-7-15-35-16-8-17-36-22-23-9-2-1-3-10-23/h1-3,9-10,12-13,19-21,28,34H,4-8,11,14-18,22H2
InChIKeyXRIFKLTXPLNLEG-UHFFFAOYSA-N
XLogP5.71
TPSA83.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[1-[4-(3-phenylmethoxypropoxy)butyl]pyrazol-4-yl]indazol-5-yl]oxysilane
CID 165127295
3-[4-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]butoxy]propane-1-sulfonic acid
CID 172858141
tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[1-[2-[2-(2-phenylmethoxyethoxy)ethoxy]propyl]pyrazol-4-yl]indazol-5-yl]oxysilane
CID 174203772
trimethyl-[2-[[4-[1-(oxan-2-yl)-5-[(2S)-2-[2-(2-phenylmethoxyethoxy)ethoxy]propoxy]pyrazolo[3,4-c]pyridin-3-yl]pyrazol-1-yl]methoxy]ethyl]silane
CID 165127526
(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
2,2-difluoro-2-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxyacetic acid
CID 165127799
3-[3-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxybutoxy]propan-1-ol
CID 174172938
5-[5-[3-(2-hydroxyethoxy)propoxy]-1-(oxan-2-yl)indazol-3-yl]pyridin-3-ol
CID 165127050
1-(oxan-2-yl)-5-(2-prop-2-enoxyethoxy)-3-(1-prop-2-enylpyrazol-4-yl)indazole
CID 165127830
1-(oxan-2-yl)-3-[2-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]ethenyl]indazol-5-ol
CID 66831605
2-fluoro-5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]benzoic acid
CID 166835900
benzyl N-[3-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]-1-(oxan-2-yl)indazol-5-yl]oxypropyl]carbamate
CID 166836137

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-2-yl)-3-[1-[4-(3-phenylmethoxypropoxy)butyl]pyrazol-4-yl]indazol-5-ol?
The IUPAC name of 1-(oxan-2-yl)-3-[1-[4-(3-phenylmethoxypropoxy)butyl]pyrazol-4-yl]indazol-5-ol (CID 165127144) is 1-(oxan-2-yl)-3-[1-[4-(3-phenylmethoxypropoxy)butyl]pyrazol-4-yl]indazol-5-ol.
What is the SMILES notation for 1-(oxan-2-yl)-3-[1-[4-(3-phenylmethoxypropoxy)butyl]pyrazol-4-yl]indazol-5-ol?
The canonical SMILES for 1-(oxan-2-yl)-3-[1-[4-(3-phenylmethoxypropoxy)butyl]pyrazol-4-yl]indazol-5-ol is Oc1ccc2c(c1)c(-c1cnn(CCCCOCCCOCc3ccccc3)c1)nn2C1CCCCO1.
What is the InChIKey of 1-(oxan-2-yl)-3-[1-[4-(3-phenylmethoxypropoxy)butyl]pyrazol-4-yl]indazol-5-ol?
The InChIKey is XRIFKLTXPLNLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c34-25-12-13-27-26(19-25)29(31-33(27)28-11-4-6-18-37-28)24-20-30-32(21-24)14-5-7-15-35-16-8-17-36-22-23-9-2-1-3-10-23/h1-3,9-10,12-13,19-21,28,34H,4-8,11,14-18,22H2.
What are the key properties of 1-(oxan-2-yl)-3-[1-[4-(3-phenylmethoxypropoxy)butyl]pyrazol-4-yl]indazol-5-ol?
1-(oxan-2-yl)-3-[1-[4-(3-phenylmethoxypropoxy)butyl]pyrazol-4-yl]indazol-5-ol has a molecular weight of 504.63 g/mol, XLogP of 5.71, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-yl)-3-[1-[4-(3-phenylmethoxypropoxy)butyl]pyrazol-4-yl]indazol-5-ol is sourced from PubChem (CID 165127144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).