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

C22H28N6O2 — CID 53382927

IUPAC1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[1-(4-propyltriazol-1-yl)propan-2-yl]indazol-3-one
SMILESCCCc1cn(CC(C)n2c(=O)c3ccccc3n2Cc2cc(C(C)C)no2)nn1
InChIInChI=1S/C22H28N6O2/c1-5-8-17-13-26(25-23-17)12-16(4)28-22(29)19-9-6-7-10-21(19)27(28)14-18-11-20(15(2)3)24-30-18/h6-7,9-11,13,15-16H,5,8,12,14H2,1-4H3
InChIKeyDNUSUAVQDDXZDA-UHFFFAOYSA-N
MW408.51 g/mol
LogP3.77
Rot. Bonds8

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

1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[1-(4-propyltriazol-1-yl)propan-2-yl]indazol-3-one (PubChem CID 53382927) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[1-(4-propyltriazol-1-yl)propan-2-yl]indazol-3-one.

Molecular Properties

Compound Name1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[1-(4-propyltriazol-1-yl)propan-2-yl]indazol-3-one
PubChem CID53382927
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[1-(4-propyltriazol-1-yl)propan-2-yl]indazol-3-one
SMILESCCCc1cn(CC(C)n2c(=O)c3ccccc3n2Cc2cc(C(C)C)no2)nn1
InChIInChI=1S/C22H28N6O2/c1-5-8-17-13-26(25-23-17)12-16(4)28-22(29)19-9-6-7-10-21(19)27(28)14-18-11-20(15(2)3)24-30-18/h6-7,9-11,13,15-16H,5,8,12,14H2,1-4H3
InChIKeyDNUSUAVQDDXZDA-UHFFFAOYSA-N
XLogP3.77
TPSA83.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[1-(4-propyltriazol-1-yl)propan-2-yl]indazol-3-one?
The IUPAC name of 1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[1-(4-propyltriazol-1-yl)propan-2-yl]indazol-3-one (CID 53382927) is 1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[1-(4-propyltriazol-1-yl)propan-2-yl]indazol-3-one.
What is the SMILES notation for 1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[1-(4-propyltriazol-1-yl)propan-2-yl]indazol-3-one?
The canonical SMILES for 1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[1-(4-propyltriazol-1-yl)propan-2-yl]indazol-3-one is CCCc1cn(CC(C)n2c(=O)c3ccccc3n2Cc2cc(C(C)C)no2)nn1.
What is the InChIKey of 1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[1-(4-propyltriazol-1-yl)propan-2-yl]indazol-3-one?
The InChIKey is DNUSUAVQDDXZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-5-8-17-13-26(25-23-17)12-16(4)28-22(29)19-9-6-7-10-21(19)27(28)14-18-11-20(15(2)3)24-30-18/h6-7,9-11,13,15-16H,5,8,12,14H2,1-4H3.
What are the key properties of 1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[1-(4-propyltriazol-1-yl)propan-2-yl]indazol-3-one?
1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[1-(4-propyltriazol-1-yl)propan-2-yl]indazol-3-one has a molecular weight of 408.51 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[1-(4-propyltriazol-1-yl)propan-2-yl]indazol-3-one is sourced from PubChem (CID 53382927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).