4,5-dihydro-3H-pyrazole-3,5-dicarboxylic acid

C5H6N2O4 — CID 154303884

IUPAC4,5-dihydro-3H-pyrazole-3,5-dicarboxylic acid
SMILESO=C(O)C1CC(C(=O)O)N=N1
InChIInChI=1S/C5H6N2O4/c8-4(9)2-1-3(5(10)11)7-6-2/h2-3H,1H2,(H,8,9)(H,10,11)
InChIKeyATZQEASFSHVTOE-UHFFFAOYSA-N
MW158.11 g/mol
LogP-0.25
Rot. Bonds2

About 4,5-dihydro-3H-pyrazole-3,5-dicarboxylic acid

4,5-dihydro-3H-pyrazole-3,5-dicarboxylic acid (PubChem CID 154303884) has the molecular formula C5H6N2O4 and a molecular weight of 158.11 g/mol. Its IUPAC name is 4,5-dihydro-3H-pyrazole-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4,5-dihydro-3H-pyrazole-3,5-dicarboxylic acid
PubChem CID154303884
Molecular FormulaC5H6N2O4
Molecular Weight158.11 g/mol
Exact Mass158.03
IUPAC Name4,5-dihydro-3H-pyrazole-3,5-dicarboxylic acid
SMILESO=C(O)C1CC(C(=O)O)N=N1
InChIInChI=1S/C5H6N2O4/c8-4(9)2-1-3(5(10)11)7-6-2/h2-3H,1H2,(H,8,9)(H,10,11)
InChIKeyATZQEASFSHVTOE-UHFFFAOYSA-N
XLogP-0.25
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.11
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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2,3-dihydropyrazine-2-carboxylic acid
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(2S)-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole-2-carboxylic acid
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(2S)-2-methylcyclopropane-1-carboxylic acid
CID 70278837
trans-(1R,2R)-2-methylcyclopropane-1-carboxylic acid
CID 6995705
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3,6,7-tetracarboxylic acid
CID 67173351
(2S,4R)-azetidine-2,4-dicarboxylic acid
CID 2733517
(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
(2S)-2-carboxy-3,4-dihydro-2H-pyrrol-5-olate
CID 102268616
(2S)-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole-2-carboxylic acid;hydrochloride
CID 15965714

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-3H-pyrazole-3,5-dicarboxylic acid?
The IUPAC name of 4,5-dihydro-3H-pyrazole-3,5-dicarboxylic acid (CID 154303884) is 4,5-dihydro-3H-pyrazole-3,5-dicarboxylic acid.
What is the SMILES notation for 4,5-dihydro-3H-pyrazole-3,5-dicarboxylic acid?
The canonical SMILES for 4,5-dihydro-3H-pyrazole-3,5-dicarboxylic acid is O=C(O)C1CC(C(=O)O)N=N1.
What is the InChIKey of 4,5-dihydro-3H-pyrazole-3,5-dicarboxylic acid?
The InChIKey is ATZQEASFSHVTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O4/c8-4(9)2-1-3(5(10)11)7-6-2/h2-3H,1H2,(H,8,9)(H,10,11).
What are the key properties of 4,5-dihydro-3H-pyrazole-3,5-dicarboxylic acid?
4,5-dihydro-3H-pyrazole-3,5-dicarboxylic acid has a molecular weight of 158.11 g/mol, XLogP of -0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-3H-pyrazole-3,5-dicarboxylic acid is sourced from PubChem (CID 154303884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).