(1-methylpyrazol-3-yl) formate

C5H6N2O2 — CID 171606461

IUPAC(1-methylpyrazol-3-yl) formate
SMILESCn1ccc(OC=O)n1
InChIInChI=1S/C5H6N2O2/c1-7-3-2-5(6-7)9-4-8/h2-4H,1H3
InChIKeyBHCVERUABKLCHV-UHFFFAOYSA-N
MW126.11 g/mol
LogP-0.04
Rot. Bonds2

About (1-methylpyrazol-3-yl) formate

(1-methylpyrazol-3-yl) formate (PubChem CID 171606461) has the molecular formula C5H6N2O2 and a molecular weight of 126.11 g/mol. Its IUPAC name is (1-methylpyrazol-3-yl) formate.

Molecular Properties

Compound Name(1-methylpyrazol-3-yl) formate
PubChem CID171606461
Molecular FormulaC5H6N2O2
Molecular Weight126.11 g/mol
Exact Mass126.04
IUPAC Name(1-methylpyrazol-3-yl) formate
SMILESCn1ccc(OC=O)n1
InChIInChI=1S/C5H6N2O2/c1-7-3-2-5(6-7)9-4-8/h2-4H,1H3
InChIKeyBHCVERUABKLCHV-UHFFFAOYSA-N
XLogP-0.04
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 5-0.04
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 (1-methylpyrazol-3-yl) formate?
The IUPAC name of (1-methylpyrazol-3-yl) formate (CID 171606461) is (1-methylpyrazol-3-yl) formate.
What is the SMILES notation for (1-methylpyrazol-3-yl) formate?
The canonical SMILES for (1-methylpyrazol-3-yl) formate is Cn1ccc(OC=O)n1.
What is the InChIKey of (1-methylpyrazol-3-yl) formate?
The InChIKey is BHCVERUABKLCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2/c1-7-3-2-5(6-7)9-4-8/h2-4H,1H3.
What are the key properties of (1-methylpyrazol-3-yl) formate?
(1-methylpyrazol-3-yl) formate has a molecular weight of 126.11 g/mol, XLogP of -0.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-3-yl) formate is sourced from PubChem (CID 171606461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).