2-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]-1H-pyrazol-3-one

C27H38N4O2Si — CID 170617544

IUPAC2-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]-1H-pyrazol-3-one
SMILESCC(C)[Si](C#Cc1nn(C2CCCCO2)c2ccc(-c3c[nH]n(C)c3=O)cc12)(C(C)C)C(C)C
InChIInChI=1S/C27H38N4O2Si/c1-18(2)34(19(3)4,20(5)6)15-13-24-22-16-21(23-17-28-30(7)27(23)32)11-12-25(22)31(29-24)26-10-8-9-14-33-26/h11-12,16-20,26,28H,8-10,14H2,1-7H3
InChIKeyOFHXOXPMMVBDIP-UHFFFAOYSA-N
MW478.71 g/mol
LogP6.00
Rot. Bonds5

About 2-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]-1H-pyrazol-3-one

2-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]-1H-pyrazol-3-one (PubChem CID 170617544) has the molecular formula C27H38N4O2Si and a molecular weight of 478.71 g/mol. Its IUPAC name is 2-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]-1H-pyrazol-3-one
PubChem CID170617544
Molecular FormulaC27H38N4O2Si
Molecular Weight478.71 g/mol
Exact Mass478.28
IUPAC Name2-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]-1H-pyrazol-3-one
SMILESCC(C)[Si](C#Cc1nn(C2CCCCO2)c2ccc(-c3c[nH]n(C)c3=O)cc12)(C(C)C)C(C)C
InChIInChI=1S/C27H38N4O2Si/c1-18(2)34(19(3)4,20(5)6)15-13-24-22-16-21(23-17-28-30(7)27(23)32)11-12-25(22)31(29-24)26-10-8-9-14-33-26/h11-12,16-20,26,28H,8-10,14H2,1-7H3
InChIKeyOFHXOXPMMVBDIP-UHFFFAOYSA-N
XLogP6.00
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.71
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]-1H-pyrazol-3-one (CID 170617544) is 2-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]-1H-pyrazol-3-one is CC(C)[Si](C#Cc1nn(C2CCCCO2)c2ccc(-c3c[nH]n(C)c3=O)cc12)(C(C)C)C(C)C.
What is the InChIKey of 2-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]-1H-pyrazol-3-one?
The InChIKey is OFHXOXPMMVBDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O2Si/c1-18(2)34(19(3)4,20(5)6)15-13-24-22-16-21(23-17-28-30(7)27(23)32)11-12-25(22)31(29-24)26-10-8-9-14-33-26/h11-12,16-20,26,28H,8-10,14H2,1-7H3.
What are the key properties of 2-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]-1H-pyrazol-3-one?
2-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]-1H-pyrazol-3-one has a molecular weight of 478.71 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 170617544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).