pyrazol-1-ylmethyl formate

C5H6N2O2 — CID 87826758

IUPACpyrazol-1-ylmethyl formate
SMILESO=COCn1cccn1
InChIInChI=1S/C5H6N2O2/c8-5-9-4-7-3-1-2-6-7/h1-3,5H,4H2
InChIKeyFSEJETYTGSBWKV-UHFFFAOYSA-N
MW126.11 g/mol
LogP0.01
Rot. Bonds3

About pyrazol-1-ylmethyl formate

pyrazol-1-ylmethyl formate (PubChem CID 87826758) has the molecular formula C5H6N2O2 and a molecular weight of 126.11 g/mol. Its IUPAC name is pyrazol-1-ylmethyl formate.

Molecular Properties

Compound Namepyrazol-1-ylmethyl formate
PubChem CID87826758
Molecular FormulaC5H6N2O2
Molecular Weight126.11 g/mol
Exact Mass126.04
IUPAC Namepyrazol-1-ylmethyl formate
SMILESO=COCn1cccn1
InChIInChI=1S/C5H6N2O2/c8-5-9-4-7-3-1-2-6-7/h1-3,5H,4H2
InChIKeyFSEJETYTGSBWKV-UHFFFAOYSA-N
XLogP0.01
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyrazol-1-ylmethyl formate?
The IUPAC name of pyrazol-1-ylmethyl formate (CID 87826758) is pyrazol-1-ylmethyl formate.
What is the SMILES notation for pyrazol-1-ylmethyl formate?
The canonical SMILES for pyrazol-1-ylmethyl formate is O=COCn1cccn1.
What is the InChIKey of pyrazol-1-ylmethyl formate?
The InChIKey is FSEJETYTGSBWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2/c8-5-9-4-7-3-1-2-6-7/h1-3,5H,4H2.
What are the key properties of pyrazol-1-ylmethyl formate?
pyrazol-1-ylmethyl formate has a molecular weight of 126.11 g/mol, XLogP of 0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrazol-1-ylmethyl formate is sourced from PubChem (CID 87826758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).