2-[1-[4-(2-phenylethyl)triazol-1-yl]propan-2-yl]-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one

C27H30N6O2 — CID 53382932

IUPAC2-[1-[4-(2-phenylethyl)triazol-1-yl]propan-2-yl]-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one
SMILESCC(C)c1cc(Cn2c3ccccc3c(=O)n2C(C)Cn2cc(CCc3ccccc3)nn2)on1
InChIInChI=1S/C27H30N6O2/c1-19(2)25-15-23(35-29-25)18-32-26-12-8-7-11-24(26)27(34)33(32)20(3)16-31-17-22(28-30-31)14-13-21-9-5-4-6-10-21/h4-12,15,17,19-20H,13-14,16,18H2,1-3H3
InChIKeyPYCLBOLECFBQEJ-UHFFFAOYSA-N
MW470.58 g/mol
LogP4.60
Rot. Bonds9

About 2-[1-[4-(2-phenylethyl)triazol-1-yl]propan-2-yl]-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one

2-[1-[4-(2-phenylethyl)triazol-1-yl]propan-2-yl]-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one (PubChem CID 53382932) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 2-[1-[4-(2-phenylethyl)triazol-1-yl]propan-2-yl]-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one.

Molecular Properties

Compound Name2-[1-[4-(2-phenylethyl)triazol-1-yl]propan-2-yl]-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one
PubChem CID53382932
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC Name2-[1-[4-(2-phenylethyl)triazol-1-yl]propan-2-yl]-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one
SMILESCC(C)c1cc(Cn2c3ccccc3c(=O)n2C(C)Cn2cc(CCc3ccccc3)nn2)on1
InChIInChI=1S/C27H30N6O2/c1-19(2)25-15-23(35-29-25)18-32-26-12-8-7-11-24(26)27(34)33(32)20(3)16-31-17-22(28-30-31)14-13-21-9-5-4-6-10-21/h4-12,15,17,19-20H,13-14,16,18H2,1-3H3
InChIKeyPYCLBOLECFBQEJ-UHFFFAOYSA-N
XLogP4.60
TPSA83.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-phenylethyl)triazol-1-yl]propan-2-yl]-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one?
The IUPAC name of 2-[1-[4-(2-phenylethyl)triazol-1-yl]propan-2-yl]-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one (CID 53382932) is 2-[1-[4-(2-phenylethyl)triazol-1-yl]propan-2-yl]-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one.
What is the SMILES notation for 2-[1-[4-(2-phenylethyl)triazol-1-yl]propan-2-yl]-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one?
The canonical SMILES for 2-[1-[4-(2-phenylethyl)triazol-1-yl]propan-2-yl]-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one is CC(C)c1cc(Cn2c3ccccc3c(=O)n2C(C)Cn2cc(CCc3ccccc3)nn2)on1.
What is the InChIKey of 2-[1-[4-(2-phenylethyl)triazol-1-yl]propan-2-yl]-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one?
The InChIKey is PYCLBOLECFBQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-19(2)25-15-23(35-29-25)18-32-26-12-8-7-11-24(26)27(34)33(32)20(3)16-31-17-22(28-30-31)14-13-21-9-5-4-6-10-21/h4-12,15,17,19-20H,13-14,16,18H2,1-3H3.
What are the key properties of 2-[1-[4-(2-phenylethyl)triazol-1-yl]propan-2-yl]-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one?
2-[1-[4-(2-phenylethyl)triazol-1-yl]propan-2-yl]-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one has a molecular weight of 470.58 g/mol, XLogP of 4.60, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2-phenylethyl)triazol-1-yl]propan-2-yl]-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one is sourced from PubChem (CID 53382932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).