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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Related Compounds

2-[2-(diethylamino)ethylamino]-2-(1-propylpyrazol-4-yl)acetic acid
CID 103572149
(2R)-2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetic acid
CID 51891388
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid
CID 172639251
methyl 2-(2-methylpropylamino)-2-(1-propan-2-ylpyrazol-4-yl)acetate
CID 114075698
2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289301
2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289202
2-[2-(dimethylamino)ethylamino]-2-(3-propan-2-ylimidazol-4-yl)acetamide
CID 66163422
2-[3-(dimethylamino)propylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289069
2-(3-chlorophenyl)-2-[2-(dimethylamino)ethylamino]acetic acid
CID 54895368
(2S)-2-(ethylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 93280089
2-[acetyl(propan-2-yl)amino]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid
CID 114075736
2-(2-methoxyethylamino)-2-(1-propylpyrazol-4-yl)acetic acid
CID 103572196

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).