2-[2-(dimethylamino)ethylamino]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid

C12H22N4O2 — CID 114075692

IUPAC2-[2-(dimethylamino)ethylamino]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid
SMILESCC(C)n1cc(C(NCCN(C)C)C(=O)O)cn1
InChIInChI=1S/C12H22N4O2/c1-9(2)16-8-10(7-14-16)11(12(17)18)13-5-6-15(3)4/h7-9,11,13H,5-6H2,1-4H3,(H,17,18)
InChIKeyRJPSHEUXOYNOAS-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.74
Rot. Bonds7

About 2-[2-(dimethylamino)ethylamino]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid

2-[2-(dimethylamino)ethylamino]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid (PubChem CID 114075692) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethylamino]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethylamino]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid
PubChem CID114075692
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name2-[2-(dimethylamino)ethylamino]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid
SMILESCC(C)n1cc(C(NCCN(C)C)C(=O)O)cn1
InChIInChI=1S/C12H22N4O2/c1-9(2)16-8-10(7-14-16)11(12(17)18)13-5-6-15(3)4/h7-9,11,13H,5-6H2,1-4H3,(H,17,18)
InChIKeyRJPSHEUXOYNOAS-UHFFFAOYSA-N
XLogP0.74
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethylamino]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-[2-(dimethylamino)ethylamino]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid (CID 114075692) is 2-[2-(dimethylamino)ethylamino]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethylamino]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethylamino]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid is CC(C)n1cc(C(NCCN(C)C)C(=O)O)cn1.
What is the InChIKey of 2-[2-(dimethylamino)ethylamino]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid?
The InChIKey is RJPSHEUXOYNOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-9(2)16-8-10(7-14-16)11(12(17)18)13-5-6-15(3)4/h7-9,11,13H,5-6H2,1-4H3,(H,17,18).
What are the key properties of 2-[2-(dimethylamino)ethylamino]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid?
2-[2-(dimethylamino)ethylamino]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid has a molecular weight of 254.33 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethylamino]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 114075692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).