methyl 5-oxo-1,4-dihydropyrazole-3-carboxylate

C5H6N2O3 — CID 957702

IUPACmethyl 5-oxo-1,4-dihydropyrazole-3-carboxylate
SMILESCOC(=O)C1=NNC(=O)C1
InChIInChI=1S/C5H6N2O3/c1-10-5(9)3-2-4(8)7-6-3/h2H2,1H3,(H,7,8)
InChIKeyVKJVBCJNDVKSQV-UHFFFAOYSA-N
MW142.11 g/mol
LogP-0.96
Rot. Bonds1

About methyl 5-oxo-1,4-dihydropyrazole-3-carboxylate

methyl 5-oxo-1,4-dihydropyrazole-3-carboxylate (PubChem CID 957702) has the molecular formula C5H6N2O3 and a molecular weight of 142.11 g/mol. Its IUPAC name is methyl 5-oxo-1,4-dihydropyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-1,4-dihydropyrazole-3-carboxylate
PubChem CID957702
Molecular FormulaC5H6N2O3
Molecular Weight142.11 g/mol
Exact Mass142.04
IUPAC Namemethyl 5-oxo-1,4-dihydropyrazole-3-carboxylate
SMILESCOC(=O)C1=NNC(=O)C1
InChIInChI=1S/C5H6N2O3/c1-10-5(9)3-2-4(8)7-6-3/h2H2,1H3,(H,7,8)
InChIKeyVKJVBCJNDVKSQV-UHFFFAOYSA-N
XLogP-0.96
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-
CID 117046
3-(methoxymethyl)-1H-pyrazol-5(4H)-one
CID 5119603
Ethyl 5-Oxo-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 225371
Butyl 5-oxo-1,4-dihydropyrazole-3-carboxylate
CID 350964
4-Methyl-5-oxo-4,5-dihydro-1H-pyrazole-3-carboxylic acid
CID 13017367
tritio 5-oxo-1-tritio-4H-pyrazole-3-carboxylate
CID 59095114
butyl 4-imino-5-oxo-1H-pyrazole-3-carboxylate
CID 136487414
ethyl 4-imino-5-oxo-1H-pyrazole-3-carboxylate
CID 136487420
Ethyl 4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylate
CID 13017365
Methyl 4-methyl-5-oxo-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 13017368
(4S)-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylic acid
CID 98116038
(4R)-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxylic acid
CID 98116039

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-1,4-dihydropyrazole-3-carboxylate?
The IUPAC name of methyl 5-oxo-1,4-dihydropyrazole-3-carboxylate (CID 957702) is methyl 5-oxo-1,4-dihydropyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-oxo-1,4-dihydropyrazole-3-carboxylate?
The canonical SMILES for methyl 5-oxo-1,4-dihydropyrazole-3-carboxylate is COC(=O)C1=NNC(=O)C1.
What is the InChIKey of methyl 5-oxo-1,4-dihydropyrazole-3-carboxylate?
The InChIKey is VKJVBCJNDVKSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O3/c1-10-5(9)3-2-4(8)7-6-3/h2H2,1H3,(H,7,8).
What are the key properties of methyl 5-oxo-1,4-dihydropyrazole-3-carboxylate?
methyl 5-oxo-1,4-dihydropyrazole-3-carboxylate has a molecular weight of 142.11 g/mol, XLogP of -0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-1,4-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 957702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).