5-(dihydroxymethyl)-1H-pyrazole-3-carboxylic acid

C5H6N2O4 — CID 18740841

IUPAC5-(dihydroxymethyl)-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(C(O)O)[nH]n1
InChIInChI=1S/C5H6N2O4/c8-4(9)2-1-3(5(10)11)7-6-2/h1,4,8-9H,(H,6,7)(H,10,11)
InChIKeyRNXFBEHGVGVRHS-UHFFFAOYSA-N
MW158.11 g/mol
LogP-0.91
Rot. Bonds2

About 5-(dihydroxymethyl)-1H-pyrazole-3-carboxylic acid

5-(dihydroxymethyl)-1H-pyrazole-3-carboxylic acid (PubChem CID 18740841) has the molecular formula C5H6N2O4 and a molecular weight of 158.11 g/mol. Its IUPAC name is 5-(dihydroxymethyl)-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(dihydroxymethyl)-1H-pyrazole-3-carboxylic acid
PubChem CID18740841
Molecular FormulaC5H6N2O4
Molecular Weight158.11 g/mol
Exact Mass158.03
IUPAC Name5-(dihydroxymethyl)-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(C(O)O)[nH]n1
InChIInChI=1S/C5H6N2O4/c8-4(9)2-1-3(5(10)11)7-6-2/h1,4,8-9H,(H,6,7)(H,10,11)
InChIKeyRNXFBEHGVGVRHS-UHFFFAOYSA-N
XLogP-0.91
TPSA106.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.11
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-(1-methoxyethyl)-1H-pyrazole-3-carboxylic acid
CID 139270399
5-(1-acetamidoethyl)-1H-pyrazole-3-carboxylic acid
CID 167718756
gadolinium(3+);bis(1H-pyrazole-3,5-dicarboxylic acid);hydrate
CID 23730641
5-nitro-1H-pyrazole-3-carboxylic acid
CID 86222684
5-piperidin-4-yl-1H-pyrazole-3-carboxylic acid
CID 83409074
5-ethyl-1H-pyrazole-3-carboxylic acid
CID 4913402
1-[5-[1-hydroxy-2-(methylamino)ethyl]-1H-pyrazol-3-yl]ethanone
CID 82407218
5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole-3-carboxylic acid
CID 87941387
5-[(Z)-2-aminoethenyl]-1H-pyrazole-3-carboxylic acid
CID 58810625
5-[1-(phenylmethoxycarbonylamino)ethyl]-1H-pyrazole-3-carboxylic acid
CID 167742564
5-(2-aminoethyl)-1H-pyrazole-3-carboxylic acid
CID 58810628
5-(propan-2-ylsulfanylmethyl)-1H-pyrazole-3-carboxylic acid
CID 117215986

Frequently Asked Questions

What is the IUPAC name of 5-(dihydroxymethyl)-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-(dihydroxymethyl)-1H-pyrazole-3-carboxylic acid (CID 18740841) is 5-(dihydroxymethyl)-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(dihydroxymethyl)-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-(dihydroxymethyl)-1H-pyrazole-3-carboxylic acid is O=C(O)c1cc(C(O)O)[nH]n1.
What is the InChIKey of 5-(dihydroxymethyl)-1H-pyrazole-3-carboxylic acid?
The InChIKey is RNXFBEHGVGVRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O4/c8-4(9)2-1-3(5(10)11)7-6-2/h1,4,8-9H,(H,6,7)(H,10,11).
What are the key properties of 5-(dihydroxymethyl)-1H-pyrazole-3-carboxylic acid?
5-(dihydroxymethyl)-1H-pyrazole-3-carboxylic acid has a molecular weight of 158.11 g/mol, XLogP of -0.91, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dihydroxymethyl)-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 18740841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).