N-[1-(2,2-dimethylbutanoyl)-5-methylpyrazol-3-yl]-2,2-dimethylbutanamide;N-[2-(2,2-dimethylbutanoyl)-5-methylpyrazol-3-yl]-2,2-dimethylbutanamide

C32H54N6O4 — CID 157302038

IUPACN-[1-(2,2-dimethylbutanoyl)-5-methylpyrazol-3-yl]-2,2-dimethylbutanamide;N-[2-(2,2-dimethylbutanoyl)-5-methylpyrazol-3-yl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1cc(C)n(C(=O)C(C)(C)CC)n1.CCC(C)(C)C(=O)Nc1cc(C)nn1C(=O)C(C)(C)CC
InChIInChI=1S/2C16H27N3O2/c1-8-15(4,5)13(20)17-12-10-11(3)19(18-12)14(21)16(6,7)9-2;1-8-15(4,5)13(20)17-12-10-11(3)18-19(12)14(21)16(6,7)9-2/h10H,8-9H2,1-7H3,(H,17,18,20);10H,8-9H2,1-7H3,(H,17,20)
InChIKeyBCAAQSPWVONJCK-UHFFFAOYSA-N
MW586.82 g/mol
LogP7.29
Rot. Bonds10

About N-[1-(2,2-dimethylbutanoyl)-5-methylpyrazol-3-yl]-2,2-dimethylbutanamide;N-[2-(2,2-dimethylbutanoyl)-5-methylpyrazol-3-yl]-2,2-dimethylbutanamide

N-[1-(2,2-dimethylbutanoyl)-5-methylpyrazol-3-yl]-2,2-dimethylbutanamide;N-[2-(2,2-dimethylbutanoyl)-5-methylpyrazol-3-yl]-2,2-dimethylbutanamide (PubChem CID 157302038) has the molecular formula C32H54N6O4 and a molecular weight of 586.82 g/mol. Its IUPAC name is N-[1-(2,2-dimethylbutanoyl)-5-methylpyrazol-3-yl]-2,2-dimethylbutanamide;N-[2-(2,2-dimethylbutanoyl)-5-methylpyrazol-3-yl]-2,2-dimethylbutanamide.

Molecular Properties

Compound NameN-[1-(2,2-dimethylbutanoyl)-5-methylpyrazol-3-yl]-2,2-dimethylbutanamide;N-[2-(2,2-dimethylbutanoyl)-5-methylpyrazol-3-yl]-2,2-dimethylbutanamide
PubChem CID157302038
Molecular FormulaC32H54N6O4
Molecular Weight586.82 g/mol
Exact Mass586.42
IUPAC NameN-[1-(2,2-dimethylbutanoyl)-5-methylpyrazol-3-yl]-2,2-dimethylbutanamide;N-[2-(2,2-dimethylbutanoyl)-5-methylpyrazol-3-yl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1cc(C)n(C(=O)C(C)(C)CC)n1.CCC(C)(C)C(=O)Nc1cc(C)nn1C(=O)C(C)(C)CC
InChIInChI=1S/2C16H27N3O2/c1-8-15(4,5)13(20)17-12-10-11(3)19(18-12)14(21)16(6,7)9-2;1-8-15(4,5)13(20)17-12-10-11(3)18-19(12)14(21)16(6,7)9-2/h10H,8-9H2,1-7H3,(H,17,18,20);10H,8-9H2,1-7H3,(H,17,20)
InChIKeyBCAAQSPWVONJCK-UHFFFAOYSA-N
XLogP7.29
TPSA127.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.82
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2-dimethylbutanoyl)-5-methylpyrazol-3-yl]-2,2-dimethylbutanamide;N-[2-(2,2-dimethylbutanoyl)-5-methylpyrazol-3-yl]-2,2-dimethylbutanamide?
The IUPAC name of N-[1-(2,2-dimethylbutanoyl)-5-methylpyrazol-3-yl]-2,2-dimethylbutanamide;N-[2-(2,2-dimethylbutanoyl)-5-methylpyrazol-3-yl]-2,2-dimethylbutanamide (CID 157302038) is N-[1-(2,2-dimethylbutanoyl)-5-methylpyrazol-3-yl]-2,2-dimethylbutanamide;N-[2-(2,2-dimethylbutanoyl)-5-methylpyrazol-3-yl]-2,2-dimethylbutanamide.
What is the SMILES notation for N-[1-(2,2-dimethylbutanoyl)-5-methylpyrazol-3-yl]-2,2-dimethylbutanamide;N-[2-(2,2-dimethylbutanoyl)-5-methylpyrazol-3-yl]-2,2-dimethylbutanamide?
The canonical SMILES for N-[1-(2,2-dimethylbutanoyl)-5-methylpyrazol-3-yl]-2,2-dimethylbutanamide;N-[2-(2,2-dimethylbutanoyl)-5-methylpyrazol-3-yl]-2,2-dimethylbutanamide is CCC(C)(C)C(=O)Nc1cc(C)n(C(=O)C(C)(C)CC)n1.CCC(C)(C)C(=O)Nc1cc(C)nn1C(=O)C(C)(C)CC.
What is the InChIKey of N-[1-(2,2-dimethylbutanoyl)-5-methylpyrazol-3-yl]-2,2-dimethylbutanamide;N-[2-(2,2-dimethylbutanoyl)-5-methylpyrazol-3-yl]-2,2-dimethylbutanamide?
The InChIKey is BCAAQSPWVONJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H27N3O2/c1-8-15(4,5)13(20)17-12-10-11(3)19(18-12)14(21)16(6,7)9-2;1-8-15(4,5)13(20)17-12-10-11(3)18-19(12)14(21)16(6,7)9-2/h10H,8-9H2,1-7H3,(H,17,18,20);10H,8-9H2,1-7H3,(H,17,20).
What are the key properties of N-[1-(2,2-dimethylbutanoyl)-5-methylpyrazol-3-yl]-2,2-dimethylbutanamide;N-[2-(2,2-dimethylbutanoyl)-5-methylpyrazol-3-yl]-2,2-dimethylbutanamide?
N-[1-(2,2-dimethylbutanoyl)-5-methylpyrazol-3-yl]-2,2-dimethylbutanamide;N-[2-(2,2-dimethylbutanoyl)-5-methylpyrazol-3-yl]-2,2-dimethylbutanamide has a molecular weight of 586.82 g/mol, XLogP of 7.29, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,2-dimethylbutanoyl)-5-methylpyrazol-3-yl]-2,2-dimethylbutanamide;N-[2-(2,2-dimethylbutanoyl)-5-methylpyrazol-3-yl]-2,2-dimethylbutanamide is sourced from PubChem (CID 157302038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).