3-carboxy-1H-pyrazole-5-carboxylate;(2-ethylphenyl)azanium;hydrate

C13H17N3O5 — CID 139195978

IUPAC3-carboxy-1H-pyrazole-5-carboxylate;(2-ethylphenyl)azanium;hydrate
SMILESCCc1ccccc1[NH3+].O.O=C(O)c1cc(C(=O)[O-])[nH]n1
InChIInChI=1S/C8H11N.C5H4N2O4.H2O/c1-2-7-5-3-4-6-8(7)9;8-4(9)2-1-3(5(10)11)7-6-2;/h3-6H,2,9H2,1H3;1H,(H,6,7)(H,8,9)(H,10,11);1H2
InChIKeyZUDFCMGWMAEURI-UHFFFAOYSA-N
MW295.30 g/mol
LogP-1.23
Rot. Bonds3

About 3-carboxy-1H-pyrazole-5-carboxylate;(2-ethylphenyl)azanium;hydrate

3-carboxy-1H-pyrazole-5-carboxylate;(2-ethylphenyl)azanium;hydrate (PubChem CID 139195978) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 3-carboxy-1H-pyrazole-5-carboxylate;(2-ethylphenyl)azanium;hydrate.

Molecular Properties

Compound Name3-carboxy-1H-pyrazole-5-carboxylate;(2-ethylphenyl)azanium;hydrate
PubChem CID139195978
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name3-carboxy-1H-pyrazole-5-carboxylate;(2-ethylphenyl)azanium;hydrate
SMILESCCc1ccccc1[NH3+].O.O=C(O)c1cc(C(=O)[O-])[nH]n1
InChIInChI=1S/C8H11N.C5H4N2O4.H2O/c1-2-7-5-3-4-6-8(7)9;8-4(9)2-1-3(5(10)11)7-6-2;/h3-6H,2,9H2,1H3;1H,(H,6,7)(H,8,9)(H,10,11);1H2
InChIKeyZUDFCMGWMAEURI-UHFFFAOYSA-N
XLogP-1.23
TPSA165.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-1.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-carboxy-1H-pyrazole-5-carboxylate;(2-ethylphenyl)azanium;hydrate?
The IUPAC name of 3-carboxy-1H-pyrazole-5-carboxylate;(2-ethylphenyl)azanium;hydrate (CID 139195978) is 3-carboxy-1H-pyrazole-5-carboxylate;(2-ethylphenyl)azanium;hydrate.
What is the SMILES notation for 3-carboxy-1H-pyrazole-5-carboxylate;(2-ethylphenyl)azanium;hydrate?
The canonical SMILES for 3-carboxy-1H-pyrazole-5-carboxylate;(2-ethylphenyl)azanium;hydrate is CCc1ccccc1[NH3+].O.O=C(O)c1cc(C(=O)[O-])[nH]n1.
What is the InChIKey of 3-carboxy-1H-pyrazole-5-carboxylate;(2-ethylphenyl)azanium;hydrate?
The InChIKey is ZUDFCMGWMAEURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.C5H4N2O4.H2O/c1-2-7-5-3-4-6-8(7)9;8-4(9)2-1-3(5(10)11)7-6-2;/h3-6H,2,9H2,1H3;1H,(H,6,7)(H,8,9)(H,10,11);1H2.
What are the key properties of 3-carboxy-1H-pyrazole-5-carboxylate;(2-ethylphenyl)azanium;hydrate?
3-carboxy-1H-pyrazole-5-carboxylate;(2-ethylphenyl)azanium;hydrate has a molecular weight of 295.30 g/mol, XLogP of -1.23, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-1H-pyrazole-5-carboxylate;(2-ethylphenyl)azanium;hydrate is sourced from PubChem (CID 139195978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).