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

C25H30N6O2 — CID 53382930

IUPAC2-[1-[4-(cyclohexen-1-yl)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(C3=CCCCC3)nn2)on1
InChIInChI=1S/C25H30N6O2/c1-17(2)22-13-20(33-27-22)15-30-24-12-8-7-11-21(24)25(32)31(30)18(3)14-29-16-23(26-28-29)19-9-5-4-6-10-19/h7-9,11-13,16-18H,4-6,10,14-15H2,1-3H3
InChIKeyHJCQUVVRSYXCAA-UHFFFAOYSA-N
MW446.56 g/mol
LogP4.77
Rot. Bonds7

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

2-[1-[4-(cyclohexen-1-yl)triazol-1-yl]propan-2-yl]-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one (PubChem CID 53382930) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 2-[1-[4-(cyclohexen-1-yl)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-(cyclohexen-1-yl)triazol-1-yl]propan-2-yl]-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one
PubChem CID53382930
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name2-[1-[4-(cyclohexen-1-yl)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(C3=CCCCC3)nn2)on1
InChIInChI=1S/C25H30N6O2/c1-17(2)22-13-20(33-27-22)15-30-24-12-8-7-11-21(24)25(32)31(30)18(3)14-29-16-23(26-28-29)19-9-5-4-6-10-19/h7-9,11-13,16-18H,4-6,10,14-15H2,1-3H3
InChIKeyHJCQUVVRSYXCAA-UHFFFAOYSA-N
XLogP4.77
TPSA83.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(cyclohexen-1-yl)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-(cyclohexen-1-yl)triazol-1-yl]propan-2-yl]-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one (CID 53382930) is 2-[1-[4-(cyclohexen-1-yl)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-(cyclohexen-1-yl)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-(cyclohexen-1-yl)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(C3=CCCCC3)nn2)on1.
What is the InChIKey of 2-[1-[4-(cyclohexen-1-yl)triazol-1-yl]propan-2-yl]-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one?
The InChIKey is HJCQUVVRSYXCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-17(2)22-13-20(33-27-22)15-30-24-12-8-7-11-21(24)25(32)31(30)18(3)14-29-16-23(26-28-29)19-9-5-4-6-10-19/h7-9,11-13,16-18H,4-6,10,14-15H2,1-3H3.
What are the key properties of 2-[1-[4-(cyclohexen-1-yl)triazol-1-yl]propan-2-yl]-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one?
2-[1-[4-(cyclohexen-1-yl)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 446.56 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(cyclohexen-1-yl)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 53382930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).