5-ethoxycarbonyl-5-methyl-1,4-dihydropyrazole-3-carboxylic acid

C8H12N2O4 — CID 149159712

IUPAC5-ethoxycarbonyl-5-methyl-1,4-dihydropyrazole-3-carboxylic acid
SMILESCCOC(=O)C1(C)CC(C(=O)O)=NN1
InChIInChI=1S/C8H12N2O4/c1-3-14-7(13)8(2)4-5(6(11)12)9-10-8/h10H,3-4H2,1-2H3,(H,11,12)
InChIKeyQGMGQZHRIALGST-UHFFFAOYSA-N
MW200.19 g/mol
LogP-0.26
Rot. Bonds3

About 5-ethoxycarbonyl-5-methyl-1,4-dihydropyrazole-3-carboxylic acid

5-ethoxycarbonyl-5-methyl-1,4-dihydropyrazole-3-carboxylic acid (PubChem CID 149159712) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is 5-ethoxycarbonyl-5-methyl-1,4-dihydropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-ethoxycarbonyl-5-methyl-1,4-dihydropyrazole-3-carboxylic acid
PubChem CID149159712
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name5-ethoxycarbonyl-5-methyl-1,4-dihydropyrazole-3-carboxylic acid
SMILESCCOC(=O)C1(C)CC(C(=O)O)=NN1
InChIInChI=1S/C8H12N2O4/c1-3-14-7(13)8(2)4-5(6(11)12)9-10-8/h10H,3-4H2,1-2H3,(H,11,12)
InChIKeyQGMGQZHRIALGST-UHFFFAOYSA-N
XLogP-0.26
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyl-5-methyl-1,4-dihydropyrazole-3-carboxylic acid?
The IUPAC name of 5-ethoxycarbonyl-5-methyl-1,4-dihydropyrazole-3-carboxylic acid (CID 149159712) is 5-ethoxycarbonyl-5-methyl-1,4-dihydropyrazole-3-carboxylic acid.
What is the SMILES notation for 5-ethoxycarbonyl-5-methyl-1,4-dihydropyrazole-3-carboxylic acid?
The canonical SMILES for 5-ethoxycarbonyl-5-methyl-1,4-dihydropyrazole-3-carboxylic acid is CCOC(=O)C1(C)CC(C(=O)O)=NN1.
What is the InChIKey of 5-ethoxycarbonyl-5-methyl-1,4-dihydropyrazole-3-carboxylic acid?
The InChIKey is QGMGQZHRIALGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-3-14-7(13)8(2)4-5(6(11)12)9-10-8/h10H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 5-ethoxycarbonyl-5-methyl-1,4-dihydropyrazole-3-carboxylic acid?
5-ethoxycarbonyl-5-methyl-1,4-dihydropyrazole-3-carboxylic acid has a molecular weight of 200.19 g/mol, XLogP of -0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-5-methyl-1,4-dihydropyrazole-3-carboxylic acid is sourced from PubChem (CID 149159712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).