3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2-methylbutanoic acid

C12H19N3O3 — CID 113415859

IUPAC3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2-methylbutanoic acid
SMILESCCn1nc(C)cc1C(=O)NC(C)C(C)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-5-15-10(6-7(2)14-15)11(16)13-9(4)8(3)12(17)18/h6,8-9H,5H2,1-4H3,(H,13,16)(H,17,18)
InChIKeyJIHNXFFPKDGKTO-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.05
Rot. Bonds5

About 3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2-methylbutanoic acid

3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2-methylbutanoic acid (PubChem CID 113415859) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2-methylbutanoic acid
PubChem CID113415859
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2-methylbutanoic acid
SMILESCCn1nc(C)cc1C(=O)NC(C)C(C)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-5-15-10(6-7(2)14-15)11(16)13-9(4)8(3)12(17)18/h6,8-9H,5H2,1-4H3,(H,13,16)(H,17,18)
InChIKeyJIHNXFFPKDGKTO-UHFFFAOYSA-N
XLogP1.05
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 ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-N-[(2R)-1-ethylsulfonylpropan-2-yl]-5-methylpyrazole-3-carboxamide
CID 96539646
(2R)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-hydroxypropanoic acid
CID 80750940
(2S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]pentanedioic acid
CID 66126115
methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propanoate
CID 66122439
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-methoxypropanoic acid
CID 81077130
2-ethyl-N-(1-iodo-3-methylbutan-2-yl)-5-methylpyrazole-3-carboxamide
CID 107860041
2-ethyl-N-[(2R)-1-hydroxybutan-2-yl]-5-methylpyrazole-3-carboxamide
CID 103919961
methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-methylbutanoate
CID 62732888
N-(1-aminobutan-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 66121273
N-(1-amino-4-methylpentan-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 66119698
N-(3-amino-2,2,4,4-tetramethylcyclobutyl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 79711180
2-ethyl-N-(3-hydroxy-2-methylpropyl)-5-methylpyrazole-3-carboxamide
CID 66122042

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2-methylbutanoic acid?
The IUPAC name of 3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2-methylbutanoic acid (CID 113415859) is 3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2-methylbutanoic acid is CCn1nc(C)cc1C(=O)NC(C)C(C)C(=O)O.
What is the InChIKey of 3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2-methylbutanoic acid?
The InChIKey is JIHNXFFPKDGKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-5-15-10(6-7(2)14-15)11(16)13-9(4)8(3)12(17)18/h6,8-9H,5H2,1-4H3,(H,13,16)(H,17,18).
What are the key properties of 3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2-methylbutanoic acid?
3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2-methylbutanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 113415859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).