4-[3-tert-butyl-4-(hydroxyamino)-1-methyl-5-oxopyrazol-4-yl]-N,N-dimethylbenzamide

C17H24N4O3 — CID 118538085

IUPAC4-[3-tert-butyl-4-(hydroxyamino)-1-methyl-5-oxopyrazol-4-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(C2(NO)C(=O)N(C)N=C2C(C)(C)C)cc1
InChIInChI=1S/C17H24N4O3/c1-16(2,3)14-17(19-24,15(23)21(6)18-14)12-9-7-11(8-10-12)13(22)20(4)5/h7-10,19,24H,1-6H3
InChIKeyNAJGJYFLLCTTLV-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.44
Rot. Bonds3

About 4-[3-tert-butyl-4-(hydroxyamino)-1-methyl-5-oxopyrazol-4-yl]-N,N-dimethylbenzamide

4-[3-tert-butyl-4-(hydroxyamino)-1-methyl-5-oxopyrazol-4-yl]-N,N-dimethylbenzamide (PubChem CID 118538085) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is 4-[3-tert-butyl-4-(hydroxyamino)-1-methyl-5-oxopyrazol-4-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[3-tert-butyl-4-(hydroxyamino)-1-methyl-5-oxopyrazol-4-yl]-N,N-dimethylbenzamide
PubChem CID118538085
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name4-[3-tert-butyl-4-(hydroxyamino)-1-methyl-5-oxopyrazol-4-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(C2(NO)C(=O)N(C)N=C2C(C)(C)C)cc1
InChIInChI=1S/C17H24N4O3/c1-16(2,3)14-17(19-24,15(23)21(6)18-14)12-9-7-11(8-10-12)13(22)20(4)5/h7-10,19,24H,1-6H3
InChIKeyNAJGJYFLLCTTLV-UHFFFAOYSA-N
XLogP1.44
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-tert-butyl-4-(hydroxyamino)-1-methyl-5-oxopyrazol-4-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[3-tert-butyl-4-(hydroxyamino)-1-methyl-5-oxopyrazol-4-yl]-N,N-dimethylbenzamide (CID 118538085) is 4-[3-tert-butyl-4-(hydroxyamino)-1-methyl-5-oxopyrazol-4-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[3-tert-butyl-4-(hydroxyamino)-1-methyl-5-oxopyrazol-4-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[3-tert-butyl-4-(hydroxyamino)-1-methyl-5-oxopyrazol-4-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(C2(NO)C(=O)N(C)N=C2C(C)(C)C)cc1.
What is the InChIKey of 4-[3-tert-butyl-4-(hydroxyamino)-1-methyl-5-oxopyrazol-4-yl]-N,N-dimethylbenzamide?
The InChIKey is NAJGJYFLLCTTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-16(2,3)14-17(19-24,15(23)21(6)18-14)12-9-7-11(8-10-12)13(22)20(4)5/h7-10,19,24H,1-6H3.
What are the key properties of 4-[3-tert-butyl-4-(hydroxyamino)-1-methyl-5-oxopyrazol-4-yl]-N,N-dimethylbenzamide?
4-[3-tert-butyl-4-(hydroxyamino)-1-methyl-5-oxopyrazol-4-yl]-N,N-dimethylbenzamide has a molecular weight of 332.40 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-tert-butyl-4-(hydroxyamino)-1-methyl-5-oxopyrazol-4-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 118538085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).