N-(3,3-dimethyl-2-oxobutyl)-5-methoxy-1-methylpyrazole-3-carboxamide

C12H19N3O3 — CID 95753649

IUPACN-(3,3-dimethyl-2-oxobutyl)-5-methoxy-1-methylpyrazole-3-carboxamide
SMILESCOc1cc(C(=O)NCC(=O)C(C)(C)C)nn1C
InChIInChI=1S/C12H19N3O3/c1-12(2,3)9(16)7-13-11(17)8-6-10(18-5)15(4)14-8/h6H,7H2,1-5H3,(H,13,17)
InChIKeyZFARWRLUIUFACG-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.77
Rot. Bonds4

About N-(3,3-dimethyl-2-oxobutyl)-5-methoxy-1-methylpyrazole-3-carboxamide

N-(3,3-dimethyl-2-oxobutyl)-5-methoxy-1-methylpyrazole-3-carboxamide (PubChem CID 95753649) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is N-(3,3-dimethyl-2-oxobutyl)-5-methoxy-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-2-oxobutyl)-5-methoxy-1-methylpyrazole-3-carboxamide
PubChem CID95753649
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC NameN-(3,3-dimethyl-2-oxobutyl)-5-methoxy-1-methylpyrazole-3-carboxamide
SMILESCOc1cc(C(=O)NCC(=O)C(C)(C)C)nn1C
InChIInChI=1S/C12H19N3O3/c1-12(2,3)9(16)7-13-11(17)8-6-10(18-5)15(4)14-8/h6H,7H2,1-5H3,(H,13,17)
InChIKeyZFARWRLUIUFACG-UHFFFAOYSA-N
XLogP0.77
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-2-oxobutyl)-5-methoxy-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-(3,3-dimethyl-2-oxobutyl)-5-methoxy-1-methylpyrazole-3-carboxamide (CID 95753649) is N-(3,3-dimethyl-2-oxobutyl)-5-methoxy-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(3,3-dimethyl-2-oxobutyl)-5-methoxy-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(3,3-dimethyl-2-oxobutyl)-5-methoxy-1-methylpyrazole-3-carboxamide is COc1cc(C(=O)NCC(=O)C(C)(C)C)nn1C.
What is the InChIKey of N-(3,3-dimethyl-2-oxobutyl)-5-methoxy-1-methylpyrazole-3-carboxamide?
The InChIKey is ZFARWRLUIUFACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-12(2,3)9(16)7-13-11(17)8-6-10(18-5)15(4)14-8/h6H,7H2,1-5H3,(H,13,17).
What are the key properties of N-(3,3-dimethyl-2-oxobutyl)-5-methoxy-1-methylpyrazole-3-carboxamide?
N-(3,3-dimethyl-2-oxobutyl)-5-methoxy-1-methylpyrazole-3-carboxamide has a molecular weight of 253.30 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-2-oxobutyl)-5-methoxy-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 95753649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).