2,2-diethyl-4-oxo-4-(1H-pyrazol-5-ylmethylamino)butanoic acid

C12H19N3O3 — CID 61285483

IUPAC2,2-diethyl-4-oxo-4-(1H-pyrazol-5-ylmethylamino)butanoic acid
SMILESCCC(CC)(CC(=O)NCc1ccn[nH]1)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-3-12(4-2,11(17)18)7-10(16)13-8-9-5-6-14-15-9/h5-6H,3-4,7-8H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)
InChIKeyCHYDUXWSPZQPKR-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.31
Rot. Bonds7

About 2,2-diethyl-4-oxo-4-(1H-pyrazol-5-ylmethylamino)butanoic acid

2,2-diethyl-4-oxo-4-(1H-pyrazol-5-ylmethylamino)butanoic acid (PubChem CID 61285483) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2,2-diethyl-4-oxo-4-(1H-pyrazol-5-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-oxo-4-(1H-pyrazol-5-ylmethylamino)butanoic acid
PubChem CID61285483
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2,2-diethyl-4-oxo-4-(1H-pyrazol-5-ylmethylamino)butanoic acid
SMILESCCC(CC)(CC(=O)NCc1ccn[nH]1)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-3-12(4-2,11(17)18)7-10(16)13-8-9-5-6-14-15-9/h5-6H,3-4,7-8H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)
InChIKeyCHYDUXWSPZQPKR-UHFFFAOYSA-N
XLogP1.31
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-oxo-3-(1H-pyrazol-5-ylmethylamino)propanoic acid
CID 62232296
2,2-diethyl-4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid
CID 43397365
3-methyl-N-(1H-pyrazol-5-ylmethyl)pentanamide
CID 114875503
6-oxo-6-(1H-pyrazol-5-ylmethylamino)hexanoic acid
CID 61286078
1,1-diethyl-3-(1H-pyrazol-5-ylmethyl)urea
CID 112729742
2-cyano-N-(1H-pyrazol-5-ylmethyl)acetamide
CID 131084161
2-(2-methoxyethoxy)-N-(1H-pyrazol-5-ylmethyl)acetamide
CID 61284127
4-amino-N-(1H-pyrazol-5-ylmethyl)butanamide
CID 61285698
2-(2-phenylethylsulfanyl)-N-(1H-pyrazol-5-ylmethyl)acetamide
CID 60975429
5-chloro-N-(1H-pyrazol-5-ylmethyl)pentanamide
CID 61285695
2-(4-chlorophenyl)-N-(1H-pyrazol-5-ylmethyl)acetamide
CID 47285808
2-methyl-N-(1H-pyrazol-5-ylmethyl)pent-2-enamide
CID 61284125

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-oxo-4-(1H-pyrazol-5-ylmethylamino)butanoic acid?
The IUPAC name of 2,2-diethyl-4-oxo-4-(1H-pyrazol-5-ylmethylamino)butanoic acid (CID 61285483) is 2,2-diethyl-4-oxo-4-(1H-pyrazol-5-ylmethylamino)butanoic acid.
What is the SMILES notation for 2,2-diethyl-4-oxo-4-(1H-pyrazol-5-ylmethylamino)butanoic acid?
The canonical SMILES for 2,2-diethyl-4-oxo-4-(1H-pyrazol-5-ylmethylamino)butanoic acid is CCC(CC)(CC(=O)NCc1ccn[nH]1)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-oxo-4-(1H-pyrazol-5-ylmethylamino)butanoic acid?
The InChIKey is CHYDUXWSPZQPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-12(4-2,11(17)18)7-10(16)13-8-9-5-6-14-15-9/h5-6H,3-4,7-8H2,1-2H3,(H,13,16)(H,14,15)(H,17,18).
What are the key properties of 2,2-diethyl-4-oxo-4-(1H-pyrazol-5-ylmethylamino)butanoic acid?
2,2-diethyl-4-oxo-4-(1H-pyrazol-5-ylmethylamino)butanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-oxo-4-(1H-pyrazol-5-ylmethylamino)butanoic acid is sourced from PubChem (CID 61285483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).