2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-3-methylbutanoic acid

C12H19N3O3 — CID 102810054

IUPAC2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-3-methylbutanoic acid
SMILESCCc1nn(C)cc1C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C12H19N3O3/c1-5-9-8(6-15(4)14-9)11(16)13-10(7(2)3)12(17)18/h6-7,10H,5H2,1-4H3,(H,13,16)(H,17,18)
InChIKeyCIMHJZRDWWNRDI-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.82
Rot. Bonds5

About 2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-3-methylbutanoic acid

2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 102810054) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-3-methylbutanoic acid
PubChem CID102810054
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-3-methylbutanoic acid
SMILESCCc1nn(C)cc1C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C12H19N3O3/c1-5-9-8(6-15(4)14-9)11(16)13-10(7(2)3)12(17)18/h6-7,10H,5H2,1-4H3,(H,13,16)(H,17,18)
InChIKeyCIMHJZRDWWNRDI-UHFFFAOYSA-N
XLogP0.82
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 ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-N-[(2R)-1-hydroxypropan-2-yl]-1-methylpyrazole-4-carboxamide
CID 102810885
3-ethyl-N-(1-hydroxy-4-methylpentan-3-yl)-1-methylpyrazole-4-carboxamide
CID 103894208
(2R)-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-4-hydroxybutanoic acid
CID 114004974
N-(4-aminobutan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102809915
N-but-3-yn-2-yl-3-ethyl-1-methylpyrazole-4-carboxamide
CID 104919693
4-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2-methylbutanoic acid
CID 102810267
(2S)-3-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2-hydroxypropanoic acid
CID 107833163
3-ethyl-N-(2-hydroxy-3-methylbutyl)-1-methylpyrazole-4-carboxamide
CID 103894225
N-(2-bromopropyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102811310
methyl 2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-3-hydroxypropanoate
CID 104964317
3-ethyl-1-methyl-N-(1-phenylbutyl)pyrazole-4-carboxamide
CID 166195891
(2R)-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]-3-methylbutanoic acid
CID 66120326

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-3-methylbutanoic acid (CID 102810054) is 2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-3-methylbutanoic acid is CCc1nn(C)cc1C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is CIMHJZRDWWNRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-5-9-8(6-15(4)14-9)11(16)13-10(7(2)3)12(17)18/h6-7,10H,5H2,1-4H3,(H,13,16)(H,17,18).
What are the key properties of 2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-3-methylbutanoic acid?
2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 253.30 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 102810054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).