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

C12H19N3O3 — CID 102810267

IUPAC4-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2-methylbutanoic acid
SMILESCCc1nn(C)cc1C(=O)NCCC(C)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-4-10-9(7-15(3)14-10)11(16)13-6-5-8(2)12(17)18/h7-8H,4-6H2,1-3H3,(H,13,16)(H,17,18)
InChIKeyURQBGHMKVZZPGI-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.82
Rot. Bonds6

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

4-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2-methylbutanoic acid (PubChem CID 102810267) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2-methylbutanoic acid
PubChem CID102810267
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name4-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2-methylbutanoic acid
SMILESCCc1nn(C)cc1C(=O)NCCC(C)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-4-10-9(7-15(3)14-10)11(16)13-6-5-8(2)12(17)18/h7-8H,4-6H2,1-3H3,(H,13,16)(H,17,18)
InChIKeyURQBGHMKVZZPGI-UHFFFAOYSA-N
XLogP0.82
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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

N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102810778
(2S)-3-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2-hydroxypropanoic acid
CID 107833163
3-ethyl-N-[2-(ethylamino)ethyl]-1-methylpyrazole-4-carboxamide
CID 102810944
N-(2-bromopropyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102811310
(2R)-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-4-hydroxybutanoic acid
CID 114004974
3-ethyl-N-(6-hydroxyhexyl)-1-methylpyrazole-4-carboxamide
CID 103919211
2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-3-methylbutanoic acid
CID 102810054
3-ethyl-N-(2-hydroxy-3-methylbutyl)-1-methylpyrazole-4-carboxamide
CID 103894225
2-[2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]ethoxy]acetic acid
CID 102810256
N-(4-aminobutan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102809915
3-ethyl-N-[(2R)-1-hydroxypropan-2-yl]-1-methylpyrazole-4-carboxamide
CID 102810885
N-(3,3-difluoro-2-hydroxypropyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 103894223

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2-methylbutanoic acid?
The IUPAC name of 4-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2-methylbutanoic acid (CID 102810267) is 4-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2-methylbutanoic acid is CCc1nn(C)cc1C(=O)NCCC(C)C(=O)O.
What is the InChIKey of 4-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2-methylbutanoic acid?
The InChIKey is URQBGHMKVZZPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-4-10-9(7-15(3)14-10)11(16)13-6-5-8(2)12(17)18/h7-8H,4-6H2,1-3H3,(H,13,16)(H,17,18).
What are the key properties of 4-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2-methylbutanoic acid?
4-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2-methylbutanoic acid has a molecular weight of 253.30 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 102810267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).