1-(trihydroxymethyl)pyrazole-4-carbaldehyde

C5H6N2O4 — CID 178139527

IUPAC1-(trihydroxymethyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cnn(C(O)(O)O)c1
InChIInChI=1S/C5H6N2O4/c8-3-4-1-6-7(2-4)5(9,10)11/h1-3,9-11H
InChIKeyUDHXMWXYNQNOTO-UHFFFAOYSA-N
MW158.11 g/mol
LogP-1.76
Rot. Bonds2

About 1-(trihydroxymethyl)pyrazole-4-carbaldehyde

1-(trihydroxymethyl)pyrazole-4-carbaldehyde (PubChem CID 178139527) has the molecular formula C5H6N2O4 and a molecular weight of 158.11 g/mol. Its IUPAC name is 1-(trihydroxymethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(trihydroxymethyl)pyrazole-4-carbaldehyde
PubChem CID178139527
Molecular FormulaC5H6N2O4
Molecular Weight158.11 g/mol
Exact Mass158.03
IUPAC Name1-(trihydroxymethyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cnn(C(O)(O)O)c1
InChIInChI=1S/C5H6N2O4/c8-3-4-1-6-7(2-4)5(9,10)11/h1-3,9-11H
InChIKeyUDHXMWXYNQNOTO-UHFFFAOYSA-N
XLogP-1.76
TPSA95.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.11
LogP ≤ 5-1.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxycyclopentyl)pyrazole-4-carbaldehyde
CID 62713729
1-(5-methylpyrazin-2-yl)pyrazole-4-carbaldehyde
CID 137351204
1-(4-methylnaphthalen-1-yl)pyrazole-4-carbaldehyde
CID 126649663
1-[(2S)-2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]pyrazole-4-carbaldehyde
CID 174060611
1-[2-[2-(4-formylpyrazol-1-yl)ethoxy]ethyl]pyrazole-4-carbaldehyde
CID 101441562
1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde
CID 43471151
1-[(2S)-butan-2-yl]pyrazole-4-carbaldehyde
CID 42575026
1-(3-chloropropyl)pyrazole-4-carbaldehyde
CID 54594067
4-formyl-N-methylpyrazole-1-sulfonamide
CID 142633219
1-(cyclopropylmethyl)pyrazole-4-carbaldehyde
CID 62726510
1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazole-4-carbaldehyde
CID 122240500
1-[2-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
CID 71606893

Frequently Asked Questions

What is the IUPAC name of 1-(trihydroxymethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(trihydroxymethyl)pyrazole-4-carbaldehyde (CID 178139527) is 1-(trihydroxymethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(trihydroxymethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(trihydroxymethyl)pyrazole-4-carbaldehyde is O=Cc1cnn(C(O)(O)O)c1.
What is the InChIKey of 1-(trihydroxymethyl)pyrazole-4-carbaldehyde?
The InChIKey is UDHXMWXYNQNOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O4/c8-3-4-1-6-7(2-4)5(9,10)11/h1-3,9-11H.
What are the key properties of 1-(trihydroxymethyl)pyrazole-4-carbaldehyde?
1-(trihydroxymethyl)pyrazole-4-carbaldehyde has a molecular weight of 158.11 g/mol, XLogP of -1.76, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trihydroxymethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 178139527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).