2-methylpropyl 3-oxo-1,2-dihydropyrazole-4-carboxylate

C8H12N2O3 — CID 123852098

IUPAC2-methylpropyl 3-oxo-1,2-dihydropyrazole-4-carboxylate
SMILESCC(C)COC(=O)c1c[nH][nH]c1=O
InChIInChI=1S/C8H12N2O3/c1-5(2)4-13-8(12)6-3-9-10-7(6)11/h3,5H,4H2,1-2H3,(H2,9,10,11)
InChIKeyTYXKLKSNAWPZQT-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.52
Rot. Bonds3

About 2-methylpropyl 3-oxo-1,2-dihydropyrazole-4-carboxylate

2-methylpropyl 3-oxo-1,2-dihydropyrazole-4-carboxylate (PubChem CID 123852098) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-methylpropyl 3-oxo-1,2-dihydropyrazole-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 3-oxo-1,2-dihydropyrazole-4-carboxylate
PubChem CID123852098
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name2-methylpropyl 3-oxo-1,2-dihydropyrazole-4-carboxylate
SMILESCC(C)COC(=O)c1c[nH][nH]c1=O
InChIInChI=1S/C8H12N2O3/c1-5(2)4-13-8(12)6-3-9-10-7(6)11/h3,5H,4H2,1-2H3,(H2,9,10,11)
InChIKeyTYXKLKSNAWPZQT-UHFFFAOYSA-N
XLogP0.52
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-methylpropyl 2-methyl-1H-pyrrole-3-carboxylate
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bis(2-methylpropyl) 1H-pyrrole-2,3-dicarboxylate
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CID 142743653
2-methylpropyl 2-oxo-3H-1,3-thiazole-4-carboxylate
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2-methylpropyl 2-benzoylbenzoate
CID 142743650
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CID 90417764
2-methylpropyl 2,5-difluorobenzoate
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bis(2-methylpropyl) 4,10-dihydroxyperylene-3,9-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-oxo-1,2-dihydropyrazole-4-carboxylate?
The IUPAC name of 2-methylpropyl 3-oxo-1,2-dihydropyrazole-4-carboxylate (CID 123852098) is 2-methylpropyl 3-oxo-1,2-dihydropyrazole-4-carboxylate.
What is the SMILES notation for 2-methylpropyl 3-oxo-1,2-dihydropyrazole-4-carboxylate?
The canonical SMILES for 2-methylpropyl 3-oxo-1,2-dihydropyrazole-4-carboxylate is CC(C)COC(=O)c1c[nH][nH]c1=O.
What is the InChIKey of 2-methylpropyl 3-oxo-1,2-dihydropyrazole-4-carboxylate?
The InChIKey is TYXKLKSNAWPZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-5(2)4-13-8(12)6-3-9-10-7(6)11/h3,5H,4H2,1-2H3,(H2,9,10,11).
What are the key properties of 2-methylpropyl 3-oxo-1,2-dihydropyrazole-4-carboxylate?
2-methylpropyl 3-oxo-1,2-dihydropyrazole-4-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-oxo-1,2-dihydropyrazole-4-carboxylate is sourced from PubChem (CID 123852098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).