2-[(1-tert-butyl-5-methylpyrazole-4-carbonyl)-methylamino]propanoic acid

C13H21N3O3 — CID 131961353

IUPAC2-[(1-tert-butyl-5-methylpyrazole-4-carbonyl)-methylamino]propanoic acid
SMILESCc1c(C(=O)N(C)C(C)C(=O)O)cnn1C(C)(C)C
InChIInChI=1S/C13H21N3O3/c1-8-10(7-14-16(8)13(3,4)5)11(17)15(6)9(2)12(18)19/h7,9H,1-6H3,(H,18,19)
InChIKeyXRAICTLGUWLKDZ-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.49
Rot. Bonds3

About 2-[(1-tert-butyl-5-methylpyrazole-4-carbonyl)-methylamino]propanoic acid

2-[(1-tert-butyl-5-methylpyrazole-4-carbonyl)-methylamino]propanoic acid (PubChem CID 131961353) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[(1-tert-butyl-5-methylpyrazole-4-carbonyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(1-tert-butyl-5-methylpyrazole-4-carbonyl)-methylamino]propanoic acid
PubChem CID131961353
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-[(1-tert-butyl-5-methylpyrazole-4-carbonyl)-methylamino]propanoic acid
SMILESCc1c(C(=O)N(C)C(C)C(=O)O)cnn1C(C)(C)C
InChIInChI=1S/C13H21N3O3/c1-8-10(7-14-16(8)13(3,4)5)11(17)15(6)9(2)12(18)19/h7,9H,1-6H3,(H,18,19)
InChIKeyXRAICTLGUWLKDZ-UHFFFAOYSA-N
XLogP1.49
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid
CID 119358929
(2S)-2-[methyl-(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid
CID 99849354
2-[methyl-[5-methyl-1-(3-methylphenyl)pyrazole-4-carbonyl]amino]propanoic acid
CID 119208682
2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]propanoic acid
CID 119209354
1-tert-butyl-N-[(2R)-2-(ethylamino)propyl]-5-methylpyrazole-4-carboxamide
CID 120654519
(2S)-2-[(1-tert-butyl-5-methylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid
CID 119361432
2-[methyl-(4-methylpyridine-3-carbonyl)amino]propanoic acid
CID 110836421
2-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-methylamino]propanoic acid
CID 119359343
2-[[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid
CID 119358426
2-[(3-fluoro-2-methylbenzoyl)-methylamino]propanoic acid
CID 122107523
2-[(2-bromo-5-methylbenzoyl)-methylamino]propanoic acid
CID 81110546
[2-(1-tert-butyl-5-methylpyrazol-4-yl)-2-oxoethyl]phosphonic acid
CID 141201173

Frequently Asked Questions

What is the IUPAC name of 2-[(1-tert-butyl-5-methylpyrazole-4-carbonyl)-methylamino]propanoic acid?
The IUPAC name of 2-[(1-tert-butyl-5-methylpyrazole-4-carbonyl)-methylamino]propanoic acid (CID 131961353) is 2-[(1-tert-butyl-5-methylpyrazole-4-carbonyl)-methylamino]propanoic acid.
What is the SMILES notation for 2-[(1-tert-butyl-5-methylpyrazole-4-carbonyl)-methylamino]propanoic acid?
The canonical SMILES for 2-[(1-tert-butyl-5-methylpyrazole-4-carbonyl)-methylamino]propanoic acid is Cc1c(C(=O)N(C)C(C)C(=O)O)cnn1C(C)(C)C.
What is the InChIKey of 2-[(1-tert-butyl-5-methylpyrazole-4-carbonyl)-methylamino]propanoic acid?
The InChIKey is XRAICTLGUWLKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-8-10(7-14-16(8)13(3,4)5)11(17)15(6)9(2)12(18)19/h7,9H,1-6H3,(H,18,19).
What are the key properties of 2-[(1-tert-butyl-5-methylpyrazole-4-carbonyl)-methylamino]propanoic acid?
2-[(1-tert-butyl-5-methylpyrazole-4-carbonyl)-methylamino]propanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-tert-butyl-5-methylpyrazole-4-carbonyl)-methylamino]propanoic acid is sourced from PubChem (CID 131961353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).