[3-[1-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2,3-dihydro-1H-inden-5-yl]-1,2,4-oxadiazol-5-yl]methyl acetate

C20H21N5O4 — CID 139412405

IUPAC[3-[1-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2,3-dihydro-1H-inden-5-yl]-1,2,4-oxadiazol-5-yl]methyl acetate
SMILESCC(=O)OCc1nc(-c2ccc3c(c2)CCC3NC(=O)c2cn(C)nc2C)no1
InChIInChI=1S/C20H21N5O4/c1-11-16(9-25(3)23-11)20(27)21-17-7-5-13-8-14(4-6-15(13)17)19-22-18(29-24-19)10-28-12(2)26/h4,6,8-9,17H,5,7,10H2,1-3H3,(H,21,27)
InChIKeyQSQCFQAGZXGFAC-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.26
Rot. Bonds5

About [3-[1-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2,3-dihydro-1H-inden-5-yl]-1,2,4-oxadiazol-5-yl]methyl acetate

[3-[1-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2,3-dihydro-1H-inden-5-yl]-1,2,4-oxadiazol-5-yl]methyl acetate (PubChem CID 139412405) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is [3-[1-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2,3-dihydro-1H-inden-5-yl]-1,2,4-oxadiazol-5-yl]methyl acetate.

Molecular Properties

Compound Name[3-[1-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2,3-dihydro-1H-inden-5-yl]-1,2,4-oxadiazol-5-yl]methyl acetate
PubChem CID139412405
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name[3-[1-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2,3-dihydro-1H-inden-5-yl]-1,2,4-oxadiazol-5-yl]methyl acetate
SMILESCC(=O)OCc1nc(-c2ccc3c(c2)CCC3NC(=O)c2cn(C)nc2C)no1
InChIInChI=1S/C20H21N5O4/c1-11-16(9-25(3)23-11)20(27)21-17-7-5-13-8-14(4-6-15(13)17)19-22-18(29-24-19)10-28-12(2)26/h4,6,8-9,17H,5,7,10H2,1-3H3,(H,21,27)
InChIKeyQSQCFQAGZXGFAC-UHFFFAOYSA-N
XLogP2.26
TPSA112.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[1-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2,3-dihydro-1H-inden-5-yl]-1,2,4-oxadiazol-5-yl]methyl acetate?
The IUPAC name of [3-[1-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2,3-dihydro-1H-inden-5-yl]-1,2,4-oxadiazol-5-yl]methyl acetate (CID 139412405) is [3-[1-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2,3-dihydro-1H-inden-5-yl]-1,2,4-oxadiazol-5-yl]methyl acetate.
What is the SMILES notation for [3-[1-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2,3-dihydro-1H-inden-5-yl]-1,2,4-oxadiazol-5-yl]methyl acetate?
The canonical SMILES for [3-[1-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2,3-dihydro-1H-inden-5-yl]-1,2,4-oxadiazol-5-yl]methyl acetate is CC(=O)OCc1nc(-c2ccc3c(c2)CCC3NC(=O)c2cn(C)nc2C)no1.
What is the InChIKey of [3-[1-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2,3-dihydro-1H-inden-5-yl]-1,2,4-oxadiazol-5-yl]methyl acetate?
The InChIKey is QSQCFQAGZXGFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-11-16(9-25(3)23-11)20(27)21-17-7-5-13-8-14(4-6-15(13)17)19-22-18(29-24-19)10-28-12(2)26/h4,6,8-9,17H,5,7,10H2,1-3H3,(H,21,27).
What are the key properties of [3-[1-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2,3-dihydro-1H-inden-5-yl]-1,2,4-oxadiazol-5-yl]methyl acetate?
[3-[1-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2,3-dihydro-1H-inden-5-yl]-1,2,4-oxadiazol-5-yl]methyl acetate has a molecular weight of 395.42 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2,3-dihydro-1H-inden-5-yl]-1,2,4-oxadiazol-5-yl]methyl acetate is sourced from PubChem (CID 139412405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).