2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-ethylamino]acetic acid

C13H23N3O2 — CID 83095265

IUPAC2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)Cc1cn(C)nc1C(C)(C)C
InChIInChI=1S/C13H23N3O2/c1-6-16(9-11(17)18)8-10-7-15(5)14-12(10)13(2,3)4/h7H,6,8-9H2,1-5H3,(H,17,18)
InChIKeySYCICBLRTNMWAS-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.62
Rot. Bonds5

About 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-ethylamino]acetic acid

2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-ethylamino]acetic acid (PubChem CID 83095265) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-ethylamino]acetic acid
PubChem CID83095265
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)Cc1cn(C)nc1C(C)(C)C
InChIInChI=1S/C13H23N3O2/c1-6-16(9-11(17)18)8-10-7-15(5)14-12(10)13(2,3)4/h7H,6,8-9H2,1-5H3,(H,17,18)
InChIKeySYCICBLRTNMWAS-UHFFFAOYSA-N
XLogP1.62
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-ethylamino]acetic acid?
The IUPAC name of 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-ethylamino]acetic acid (CID 83095265) is 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-ethylamino]acetic acid.
What is the SMILES notation for 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-ethylamino]acetic acid?
The canonical SMILES for 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-ethylamino]acetic acid is CCN(CC(=O)O)Cc1cn(C)nc1C(C)(C)C.
What is the InChIKey of 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-ethylamino]acetic acid?
The InChIKey is SYCICBLRTNMWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-6-16(9-11(17)18)8-10-7-15(5)14-12(10)13(2,3)4/h7H,6,8-9H2,1-5H3,(H,17,18).
What are the key properties of 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-ethylamino]acetic acid?
2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-ethylamino]acetic acid has a molecular weight of 253.35 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-ethylamino]acetic acid is sourced from PubChem (CID 83095265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).