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

C14H23N3O3 — CID 102810224

IUPAC3-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid
SMILESCCc1nn(C)cc1C(=O)NC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C14H23N3O3/c1-7-10-9(8-17(6)16-10)11(18)15-14(4,5)13(2,3)12(19)20/h8H,7H2,1-6H3,(H,15,18)(H,19,20)
InChIKeyCAVIGADGTOBIHJ-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.60
Rot. Bonds5

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

3-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid (PubChem CID 102810224) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid
PubChem CID102810224
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name3-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid
SMILESCCc1nn(C)cc1C(=O)NC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C14H23N3O3/c1-7-10-9(8-17(6)16-10)11(18)15-14(4,5)13(2,3)12(19)20/h8H,7H2,1-6H3,(H,15,18)(H,19,20)
InChIKeyCAVIGADGTOBIHJ-UHFFFAOYSA-N
XLogP1.60
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2-methylpropanoic acid
CID 102810141
3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid
CID 103790736
3-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 107464162
N-(1,3-dibromo-2-methylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102811344
N-(1-chloro-2-phenylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102811397
N-(3-cyanopentan-3-yl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102810446
N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102810778
2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-3-methylbutanoic acid
CID 102810054
(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
3-ethyl-N-[(2R)-1-hydroxypropan-2-yl]-1-methylpyrazole-4-carboxamide
CID 102810885
N-tert-butyl-1,3-dimethylpyrazole-4-carboxamide
CID 42352825

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid (CID 102810224) is 3-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid is CCc1nn(C)cc1C(=O)NC(C)(C)C(C)(C)C(=O)O.
What is the InChIKey of 3-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid?
The InChIKey is CAVIGADGTOBIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-7-10-9(8-17(6)16-10)11(18)15-14(4,5)13(2,3)12(19)20/h8H,7H2,1-6H3,(H,15,18)(H,19,20).
What are the key properties of 3-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid?
3-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid has a molecular weight of 281.36 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 102810224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).