1-[2-(dimethylamino)ethyl]-5-oxo-4H-pyrazole-3-carboxylic acid

C8H13N3O3 — CID 62687669

IUPAC1-[2-(dimethylamino)ethyl]-5-oxo-4H-pyrazole-3-carboxylic acid
SMILESCN(C)CCN1N=C(C(=O)O)CC1=O
InChIInChI=1S/C8H13N3O3/c1-10(2)3-4-11-7(12)5-6(9-11)8(13)14/h3-5H2,1-2H3,(H,13,14)
InChIKeyOPFKRZXVXQPXAI-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.78
Rot. Bonds4

About 1-[2-(dimethylamino)ethyl]-5-oxo-4H-pyrazole-3-carboxylic acid

1-[2-(dimethylamino)ethyl]-5-oxo-4H-pyrazole-3-carboxylic acid (PubChem CID 62687669) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-5-oxo-4H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-5-oxo-4H-pyrazole-3-carboxylic acid
PubChem CID62687669
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name1-[2-(dimethylamino)ethyl]-5-oxo-4H-pyrazole-3-carboxylic acid
SMILESCN(C)CCN1N=C(C(=O)O)CC1=O
InChIInChI=1S/C8H13N3O3/c1-10(2)3-4-11-7(12)5-6(9-11)8(13)14/h3-5H2,1-2H3,(H,13,14)
InChIKeyOPFKRZXVXQPXAI-UHFFFAOYSA-N
XLogP-0.78
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Methyl-5-oxo-4,5-dihydro-1H-pyrazole-3-carboxylic acid
CID 51063807
1-ethyl-5-oxo-4,5-dihydro-1H-pyrazole-3-carboxylic acid
CID 18339325
4-(4-Imino-3-methyl-5-oxopyrazol-1-yl)butanoic acid
CID 89361041
4-amino-1-ethyl-5-oxo-4H-pyrazole-3-carboxylic acid
CID 118909286
1-(3,3-dimethylbutyl)-5-oxo-4H-pyrazole-3-carboxylic acid
CID 140318742
5-oxo-1-propan-2-yl-4H-pyrazole-3-carboxylic acid
CID 61389176
5-oxo-1-propyl-4H-pyrazole-3-carboxylic acid
CID 61389177
1-cyclopentyl-5-oxo-4H-pyrazole-3-carboxylic acid
CID 61389178
1-butyl-5-oxo-4H-pyrazole-3-carboxylic acid
CID 61389190
1-butan-2-yl-5-oxo-4H-pyrazole-3-carboxylic acid
CID 61389191
5-oxo-1-pentan-3-yl-4H-pyrazole-3-carboxylic acid
CID 61389192
1-(1-cyclopropylethyl)-5-oxo-4H-pyrazole-3-carboxylic acid
CID 61389202

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-5-oxo-4H-pyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-5-oxo-4H-pyrazole-3-carboxylic acid (CID 62687669) is 1-[2-(dimethylamino)ethyl]-5-oxo-4H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-5-oxo-4H-pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-5-oxo-4H-pyrazole-3-carboxylic acid is CN(C)CCN1N=C(C(=O)O)CC1=O.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-5-oxo-4H-pyrazole-3-carboxylic acid?
The InChIKey is OPFKRZXVXQPXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-10(2)3-4-11-7(12)5-6(9-11)8(13)14/h3-5H2,1-2H3,(H,13,14).
What are the key properties of 1-[2-(dimethylamino)ethyl]-5-oxo-4H-pyrazole-3-carboxylic acid?
1-[2-(dimethylamino)ethyl]-5-oxo-4H-pyrazole-3-carboxylic acid has a molecular weight of 199.21 g/mol, XLogP of -0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-5-oxo-4H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 62687669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).