2-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]butanoic acid

C12H19N3O3 — CID 119223425

IUPAC2-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]butanoic acid
SMILESCCC(NC(=O)c1c(C)nn(CC)c1C)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-5-9(12(17)18)13-11(16)10-7(3)14-15(6-2)8(10)4/h9H,5-6H2,1-4H3,(H,13,16)(H,17,18)
InChIKeySJAFISONFBIMTP-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.11
Rot. Bonds5

About 2-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]butanoic acid

2-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]butanoic acid (PubChem CID 119223425) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]butanoic acid
PubChem CID119223425
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]butanoic acid
SMILESCCC(NC(=O)c1c(C)nn(CC)c1C)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-5-9(12(17)18)13-11(16)10-7(3)14-15(6-2)8(10)4/h9H,5-6H2,1-4H3,(H,13,16)(H,17,18)
InChIKeySJAFISONFBIMTP-UHFFFAOYSA-N
XLogP1.11
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]butanoic acid?
The IUPAC name of 2-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]butanoic acid (CID 119223425) is 2-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]butanoic acid is CCC(NC(=O)c1c(C)nn(CC)c1C)C(=O)O.
What is the InChIKey of 2-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]butanoic acid?
The InChIKey is SJAFISONFBIMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-5-9(12(17)18)13-11(16)10-7(3)14-15(6-2)8(10)4/h9H,5-6H2,1-4H3,(H,13,16)(H,17,18).
What are the key properties of 2-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]butanoic acid?
2-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]butanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 119223425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).