1H-pyrazole-3,5-dicarbaldehyde

C5H4N2O2 — CID 15440366

IUPAC1H-pyrazole-3,5-dicarbaldehyde
SMILESO=Cc1cc(C=O)[nH]n1
InChIInChI=1S/C5H4N2O2/c8-2-4-1-5(3-9)7-6-4/h1-3H,(H,6,7)
InChIKeyXVFLZXZCXWMSFU-UHFFFAOYSA-N
MW124.10 g/mol
LogP0.03
Rot. Bonds2

About 1H-pyrazole-3,5-dicarbaldehyde

1H-pyrazole-3,5-dicarbaldehyde (PubChem CID 15440366) has the molecular formula C5H4N2O2 and a molecular weight of 124.10 g/mol. Its IUPAC name is 1H-pyrazole-3,5-dicarbaldehyde.

Molecular Properties

Compound Name1H-pyrazole-3,5-dicarbaldehyde
PubChem CID15440366
Molecular FormulaC5H4N2O2
Molecular Weight124.10 g/mol
Exact Mass124.03
IUPAC Name1H-pyrazole-3,5-dicarbaldehyde
SMILESO=Cc1cc(C=O)[nH]n1
InChIInChI=1S/C5H4N2O2/c8-2-4-1-5(3-9)7-6-4/h1-3H,(H,6,7)
InChIKeyXVFLZXZCXWMSFU-UHFFFAOYSA-N
XLogP0.03
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.10
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1H-pyrazole-5-carbohydrazide
CID 737234
1-(3-methyl-1H-pyrazol-5-yl)ethan-1-one
CID 12218384
3-Methyl-1H-pyrazole-5-carboxamide
CID 15920410
3-methyl-1H-pyrazole-5-carbaldehyde
CID 4560244
5-(Trifluoromethyl)-1H-pyrazole-3-carbaldehyde
CID 49886242
5-cyclopropyl-1H-pyrazole-3-carbaldehyde
CID 45923682
5-(1-Methylethyl)-1H-pyrazole-3-carboxaldehyde
CID 62111500
3-Ethyl-1H-pyrazole-5-carbaldehyde
CID 22477853
5-tert-Butyl-1H-pyrazole-3-carbaldehyde
CID 23157265
1H-pyrazole-3,5-dicarboxamide
CID 54569038
5-(iodomethyl)-1H-pyrazole-3-carboxamide
CID 44373149
5-(Trifluoromethyl)pyrazole-3-carboxamide
CID 21990846

Frequently Asked Questions

What is the IUPAC name of 1H-pyrazole-3,5-dicarbaldehyde?
The IUPAC name of 1H-pyrazole-3,5-dicarbaldehyde (CID 15440366) is 1H-pyrazole-3,5-dicarbaldehyde.
What is the SMILES notation for 1H-pyrazole-3,5-dicarbaldehyde?
The canonical SMILES for 1H-pyrazole-3,5-dicarbaldehyde is O=Cc1cc(C=O)[nH]n1.
What is the InChIKey of 1H-pyrazole-3,5-dicarbaldehyde?
The InChIKey is XVFLZXZCXWMSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O2/c8-2-4-1-5(3-9)7-6-4/h1-3H,(H,6,7).
What are the key properties of 1H-pyrazole-3,5-dicarbaldehyde?
1H-pyrazole-3,5-dicarbaldehyde has a molecular weight of 124.10 g/mol, XLogP of 0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazole-3,5-dicarbaldehyde is sourced from PubChem (CID 15440366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).