2-[1-[2-(diethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C13H21N3O3 — CID 61294442

IUPAC2-[1-[2-(diethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCCN(CC)C(=O)Cn1nc(C)c(CC(=O)O)c1C
InChIInChI=1S/C13H21N3O3/c1-5-15(6-2)12(17)8-16-10(4)11(7-13(18)19)9(3)14-16/h5-8H2,1-4H3,(H,18,19)
InChIKeyXEWFFUHXPNKAAD-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.00
Rot. Bonds6

About 2-[1-[2-(diethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[2-(diethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 61294442) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[1-[2-(diethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(diethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID61294442
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-[1-[2-(diethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCCN(CC)C(=O)Cn1nc(C)c(CC(=O)O)c1C
InChIInChI=1S/C13H21N3O3/c1-5-15(6-2)12(17)8-16-10(4)11(7-13(18)19)9(3)14-16/h5-8H2,1-4H3,(H,18,19)
InChIKeyXEWFFUHXPNKAAD-UHFFFAOYSA-N
XLogP1.00
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(diethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-(diethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 61294442) is 2-[1-[2-(diethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(diethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(diethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid is CCN(CC)C(=O)Cn1nc(C)c(CC(=O)O)c1C.
What is the InChIKey of 2-[1-[2-(diethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is XEWFFUHXPNKAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-5-15(6-2)12(17)8-16-10(4)11(7-13(18)19)9(3)14-16/h5-8H2,1-4H3,(H,18,19).
What are the key properties of 2-[1-[2-(diethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[2-(diethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 267.33 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(diethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 61294442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).