2-[acetyl(propan-2-yl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

C12H19N3O3 — CID 64975062

IUPAC2-[acetyl(propan-2-yl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
SMILESCC(=O)N(C(C)C)C(C(=O)O)c1c(C)n[nH]c1C
InChIInChI=1S/C12H19N3O3/c1-6(2)15(9(5)16)11(12(17)18)10-7(3)13-14-8(10)4/h6,11H,1-5H3,(H,13,14)(H,17,18)
InChIKeyYDLLUAFOQVMDNO-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.41
Rot. Bonds4

About 2-[acetyl(propan-2-yl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

2-[acetyl(propan-2-yl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid (PubChem CID 64975062) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[acetyl(propan-2-yl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[acetyl(propan-2-yl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
PubChem CID64975062
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-[acetyl(propan-2-yl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
SMILESCC(=O)N(C(C)C)C(C(=O)O)c1c(C)n[nH]c1C
InChIInChI=1S/C12H19N3O3/c1-6(2)15(9(5)16)11(12(17)18)10-7(3)13-14-8(10)4/h6,11H,1-5H3,(H,13,14)(H,17,18)
InChIKeyYDLLUAFOQVMDNO-UHFFFAOYSA-N
XLogP1.41
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(propan-2-yl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
The IUPAC name of 2-[acetyl(propan-2-yl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid (CID 64975062) is 2-[acetyl(propan-2-yl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-[acetyl(propan-2-yl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
The canonical SMILES for 2-[acetyl(propan-2-yl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid is CC(=O)N(C(C)C)C(C(=O)O)c1c(C)n[nH]c1C.
What is the InChIKey of 2-[acetyl(propan-2-yl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
The InChIKey is YDLLUAFOQVMDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-6(2)15(9(5)16)11(12(17)18)10-7(3)13-14-8(10)4/h6,11H,1-5H3,(H,13,14)(H,17,18).
What are the key properties of 2-[acetyl(propan-2-yl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
2-[acetyl(propan-2-yl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid has a molecular weight of 253.30 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(propan-2-yl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid is sourced from PubChem (CID 64975062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).