3-acetyl-1-ethylpyrazole-4-carboxylic acid

C8H10N2O3 — CID 82407978

IUPAC3-acetyl-1-ethylpyrazole-4-carboxylic acid
SMILESCCn1cc(C(=O)O)c(C(C)=O)n1
InChIInChI=1S/C8H10N2O3/c1-3-10-4-6(8(12)13)7(9-10)5(2)11/h4H,3H2,1-2H3,(H,12,13)
InChIKeyJASGZMRMSXKHRH-UHFFFAOYSA-N
MW182.18 g/mol
LogP0.80
Rot. Bonds3

About 3-acetyl-1-ethylpyrazole-4-carboxylic acid

3-acetyl-1-ethylpyrazole-4-carboxylic acid (PubChem CID 82407978) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is 3-acetyl-1-ethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-1-ethylpyrazole-4-carboxylic acid
PubChem CID82407978
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name3-acetyl-1-ethylpyrazole-4-carboxylic acid
SMILESCCn1cc(C(=O)O)c(C(C)=O)n1
InChIInChI=1S/C8H10N2O3/c1-3-10-4-6(8(12)13)7(9-10)5(2)11/h4H,3H2,1-2H3,(H,12,13)
InChIKeyJASGZMRMSXKHRH-UHFFFAOYSA-N
XLogP0.80
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetyl-1-propan-2-ylpyrazole-4-carboxylic acid
CID 82399774
3-(2-bromophenyl)-1-ethylpyrazole-4-carboxylic acid
CID 20848732
1-(1-ethyl-3-morpholin-4-ylpyrazol-4-yl)ethanone
CID 126498014
1-ethyl-4-propan-2-yloxypyrazole-3-carboxylic acid
CID 155892423
3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid;ethane
CID 145440952
3-(1-adamantyl)-1-ethylpyrazole-4-carboxylic acid
CID 61264925
1-ethyl-3-(3-methylphenyl)pyrazole-4-carboxylic acid
CID 20848730
1-ethyl-3-(2-methoxyphenyl)pyrazole-4-carboxylic acid
CID 20848740
3-methyl-1-octylpyrazole-4-carboxylic acid
CID 14277915
1-(1-ethyl-3-iodopyrazol-4-yl)propan-1-one
CID 174646384
3-(3-bromo-4-fluorophenyl)-1-ethylpyrazole-4-carboxylic acid
CID 62913906
3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19624001

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-ethylpyrazole-4-carboxylic acid?
The IUPAC name of 3-acetyl-1-ethylpyrazole-4-carboxylic acid (CID 82407978) is 3-acetyl-1-ethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-acetyl-1-ethylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-acetyl-1-ethylpyrazole-4-carboxylic acid is CCn1cc(C(=O)O)c(C(C)=O)n1.
What is the InChIKey of 3-acetyl-1-ethylpyrazole-4-carboxylic acid?
The InChIKey is JASGZMRMSXKHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-3-10-4-6(8(12)13)7(9-10)5(2)11/h4H,3H2,1-2H3,(H,12,13).
What are the key properties of 3-acetyl-1-ethylpyrazole-4-carboxylic acid?
3-acetyl-1-ethylpyrazole-4-carboxylic acid has a molecular weight of 182.18 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-ethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 82407978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).