3-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxybutyl methanesulfonate

C23H28N4O5S — CID 170434649

IUPAC3-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxybutyl methanesulfonate
SMILESC#Cc1nn(C2CCCCO2)c2ccc(-c3cnn(C)c3OC(C)CCOS(C)(=O)=O)cc12
InChIInChI=1S/C23H28N4O5S/c1-5-20-18-14-17(9-10-21(18)27(25-20)22-8-6-7-12-30-22)19-15-24-26(3)23(19)32-16(2)11-13-31-33(4,28)29/h1,9-10,14-16,22H,6-8,11-13H2,2-4H3
InChIKeyFFCANZXOAJLKPQ-UHFFFAOYSA-N
MW472.57 g/mol
LogP3.25
Rot. Bonds8

About 3-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxybutyl methanesulfonate

3-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxybutyl methanesulfonate (PubChem CID 170434649) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is 3-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxybutyl methanesulfonate.

Molecular Properties

Compound Name3-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxybutyl methanesulfonate
PubChem CID170434649
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Name3-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxybutyl methanesulfonate
SMILESC#Cc1nn(C2CCCCO2)c2ccc(-c3cnn(C)c3OC(C)CCOS(C)(=O)=O)cc12
InChIInChI=1S/C23H28N4O5S/c1-5-20-18-14-17(9-10-21(18)27(25-20)22-8-6-7-12-30-22)19-15-24-26(3)23(19)32-16(2)11-13-31-33(4,28)29/h1,9-10,14-16,22H,6-8,11-13H2,2-4H3
InChIKeyFFCANZXOAJLKPQ-UHFFFAOYSA-N
XLogP3.25
TPSA97.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-3-hydroxypyrrolidin-2-one
CID 170434622
(2S)-N-[(3-iodo-1,5-dimethylpyrazol-4-yl)methyl]-2-[1-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]pyrazol-5-yl]oxy-N-propan-2-ylpropan-1-amine
CID 170617987
(2S)-N-[(5-iodo-1-methylpyrazol-4-yl)methyl]-N-methyl-2-[1-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]pyrazol-5-yl]oxypropan-1-amine
CID 170618283
3-ethyl-N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-4-iodo-N,1-dimethylpyrazole-5-carboxamide
CID 177062696
tert-butyl N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-N-[(4-iodo-1,3-dimethylpyrazol-5-yl)methyl]carbamate
CID 170434573
3-ethynyl-1-[(2S)-oxan-2-yl]indazole-5-carboxylic acid
CID 124673269
[(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-[(2S)-2-[[5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]oxy]propoxy]butan-2-yl] methanesulfonate
CID 170698515
2-[(2R)-1-[2-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]ethoxy]propan-2-yl]oxyethyl methanesulfonate
CID 165127143
3-[(3R)-3-[1-(oxan-2-yl)-3-(1H-pyrazol-4-yl)indazol-5-yl]oxybutoxy]propan-1-ol
CID 165127682
2-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]-1H-pyrazol-3-one
CID 170617544
3-[3-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxybutoxy]propan-1-ol
CID 174172938

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxybutyl methanesulfonate?
The IUPAC name of 3-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxybutyl methanesulfonate (CID 170434649) is 3-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxybutyl methanesulfonate.
What is the SMILES notation for 3-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxybutyl methanesulfonate?
The canonical SMILES for 3-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxybutyl methanesulfonate is C#Cc1nn(C2CCCCO2)c2ccc(-c3cnn(C)c3OC(C)CCOS(C)(=O)=O)cc12.
What is the InChIKey of 3-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxybutyl methanesulfonate?
The InChIKey is FFCANZXOAJLKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-5-20-18-14-17(9-10-21(18)27(25-20)22-8-6-7-12-30-22)19-15-24-26(3)23(19)32-16(2)11-13-31-33(4,28)29/h1,9-10,14-16,22H,6-8,11-13H2,2-4H3.
What are the key properties of 3-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxybutyl methanesulfonate?
3-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxybutyl methanesulfonate has a molecular weight of 472.57 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxybutyl methanesulfonate is sourced from PubChem (CID 170434649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).