3,6,6-trimethyl-4-oxo-5,7-dihydro-2H-indazole-5-carboxamide

C11H15N3O2 — CID 70107471

IUPAC3,6,6-trimethyl-4-oxo-5,7-dihydro-2H-indazole-5-carboxamide
SMILESCc1[nH]nc2c1C(=O)C(C(N)=O)C(C)(C)C2
InChIInChI=1S/C11H15N3O2/c1-5-7-6(14-13-5)4-11(2,3)8(9(7)15)10(12)16/h8H,4H2,1-3H3,(H2,12,16)(H,13,14)
InChIKeyYPOYQVFNOADQTJ-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.58
Rot. Bonds1

About 3,6,6-trimethyl-4-oxo-5,7-dihydro-2H-indazole-5-carboxamide

3,6,6-trimethyl-4-oxo-5,7-dihydro-2H-indazole-5-carboxamide (PubChem CID 70107471) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3,6,6-trimethyl-4-oxo-5,7-dihydro-2H-indazole-5-carboxamide.

Molecular Properties

Compound Name3,6,6-trimethyl-4-oxo-5,7-dihydro-2H-indazole-5-carboxamide
PubChem CID70107471
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name3,6,6-trimethyl-4-oxo-5,7-dihydro-2H-indazole-5-carboxamide
SMILESCc1[nH]nc2c1C(=O)C(C(N)=O)C(C)(C)C2
InChIInChI=1S/C11H15N3O2/c1-5-7-6(14-13-5)4-11(2,3)8(9(7)15)10(12)16/h8H,4H2,1-3H3,(H2,12,16)(H,13,14)
InChIKeyYPOYQVFNOADQTJ-UHFFFAOYSA-N
XLogP0.58
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-4-oxo-5,7-dihydro-2H-indazole-5-carboxamide?
The IUPAC name of 3,6,6-trimethyl-4-oxo-5,7-dihydro-2H-indazole-5-carboxamide (CID 70107471) is 3,6,6-trimethyl-4-oxo-5,7-dihydro-2H-indazole-5-carboxamide.
What is the SMILES notation for 3,6,6-trimethyl-4-oxo-5,7-dihydro-2H-indazole-5-carboxamide?
The canonical SMILES for 3,6,6-trimethyl-4-oxo-5,7-dihydro-2H-indazole-5-carboxamide is Cc1[nH]nc2c1C(=O)C(C(N)=O)C(C)(C)C2.
What is the InChIKey of 3,6,6-trimethyl-4-oxo-5,7-dihydro-2H-indazole-5-carboxamide?
The InChIKey is YPOYQVFNOADQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-5-7-6(14-13-5)4-11(2,3)8(9(7)15)10(12)16/h8H,4H2,1-3H3,(H2,12,16)(H,13,14).
What are the key properties of 3,6,6-trimethyl-4-oxo-5,7-dihydro-2H-indazole-5-carboxamide?
3,6,6-trimethyl-4-oxo-5,7-dihydro-2H-indazole-5-carboxamide has a molecular weight of 221.26 g/mol, XLogP of 0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-4-oxo-5,7-dihydro-2H-indazole-5-carboxamide is sourced from PubChem (CID 70107471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).