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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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).