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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Related Compounds

2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]butanoic acid
CID 119224154
1-ethyl-3,5-dimethyl-N-propylpyrazole-4-carboxamide
CID 19472103
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
CID 146131311
N-[(2S)-1-aminopropan-2-yl]-3,5-dimethyl-1-propylpyrazole-4-carboxamide
CID 120506812
(2R)-5-methoxy-5-oxo-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]pentanoic acid
CID 107820677
2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid
CID 119223550
2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]butanoic acid
CID 43469345
3-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]-4-methylbenzoic acid
CID 119219348
1-ethyl-3,5-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide
CID 35335785
1-ethyl-3,5-dimethyl-N-[2-(tetrazol-1-yl)ethyl]pyrazole-4-carboxamide
CID 118790638
(2R)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-hydroxypropanoic acid
CID 80750940
1-ethyl-3,5-dimethyl-N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]pyrazole-4-carboxamide
CID 72933838

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).