tert-butyl 3-oxo-6-(3-oxobutylamino)-2H-indazole-1-carboxylate

C16H21N3O4 — CID 58936220

IUPACtert-butyl 3-oxo-6-(3-oxobutylamino)-2H-indazole-1-carboxylate
SMILESCC(=O)CCNc1ccc2c(=O)[nH]n(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C16H21N3O4/c1-10(20)7-8-17-11-5-6-12-13(9-11)19(18-14(12)21)15(22)23-16(2,3)4/h5-6,9,17H,7-8H2,1-4H3,(H,18,21)
InChIKeyWFHYQOMNEJGUCC-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.50
Rot. Bonds4

About tert-butyl 3-oxo-6-(3-oxobutylamino)-2H-indazole-1-carboxylate

tert-butyl 3-oxo-6-(3-oxobutylamino)-2H-indazole-1-carboxylate (PubChem CID 58936220) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is tert-butyl 3-oxo-6-(3-oxobutylamino)-2H-indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-6-(3-oxobutylamino)-2H-indazole-1-carboxylate
PubChem CID58936220
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Nametert-butyl 3-oxo-6-(3-oxobutylamino)-2H-indazole-1-carboxylate
SMILESCC(=O)CCNc1ccc2c(=O)[nH]n(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C16H21N3O4/c1-10(20)7-8-17-11-5-6-12-13(9-11)19(18-14(12)21)15(22)23-16(2,3)4/h5-6,9,17H,7-8H2,1-4H3,(H,18,21)
InChIKeyWFHYQOMNEJGUCC-UHFFFAOYSA-N
XLogP2.50
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 6-bromo-3-oxo-2H-indazole-1-carboxylate
CID 76846196
3-methyl-5-(3-oxobutylamino)-1,3-benzoxazol-2-one
CID 115235442
4-[(6-methoxynaphthalen-2-yl)amino]butan-2-one
CID 115235467
ethyl 6-bromo-3-oxo-2H-indazole-1-carboxylate
CID 59831723
tert-butyl 4-(3-oxo-2H-indazol-1-yl)piperidine-1-carboxylate
CID 155248638
2-methyl-6-(3-oxobutylamino)-4H-1,4-benzoxazin-3-one
CID 115235415
tert-butyl 3-(3,4-dichloroanilino)propanoate
CID 66783246
tert-butyl 7-(2-hydroxyethylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18943683
tert-butyl 5-(bromomethyl)-6-fluoro-3-oxo-1H-indazole-2-carboxylate
CID 147126599
4-(pyridin-4-ylamino)butan-2-one
CID 89125446
3-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propanoylazanide;yttrium
CID 58936130
tert-butyl 4-(3-oxobutylcarbamoyl)piperazine-1-carboxylate
CID 108895304

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-6-(3-oxobutylamino)-2H-indazole-1-carboxylate?
The IUPAC name of tert-butyl 3-oxo-6-(3-oxobutylamino)-2H-indazole-1-carboxylate (CID 58936220) is tert-butyl 3-oxo-6-(3-oxobutylamino)-2H-indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-6-(3-oxobutylamino)-2H-indazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-6-(3-oxobutylamino)-2H-indazole-1-carboxylate is CC(=O)CCNc1ccc2c(=O)[nH]n(C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of tert-butyl 3-oxo-6-(3-oxobutylamino)-2H-indazole-1-carboxylate?
The InChIKey is WFHYQOMNEJGUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-10(20)7-8-17-11-5-6-12-13(9-11)19(18-14(12)21)15(22)23-16(2,3)4/h5-6,9,17H,7-8H2,1-4H3,(H,18,21).
What are the key properties of tert-butyl 3-oxo-6-(3-oxobutylamino)-2H-indazole-1-carboxylate?
tert-butyl 3-oxo-6-(3-oxobutylamino)-2H-indazole-1-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-6-(3-oxobutylamino)-2H-indazole-1-carboxylate is sourced from PubChem (CID 58936220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).