2-(1,5-dimethylpyrazol-3-yl)ethyl formate

C8H12N2O2 — CID 90049420

IUPAC2-(1,5-dimethylpyrazol-3-yl)ethyl formate
SMILESCc1cc(CCOC=O)nn1C
InChIInChI=1S/C8H12N2O2/c1-7-5-8(9-10(7)2)3-4-12-6-11/h5-6H,3-4H2,1-2H3
InChIKeyXTOIINHXAIKMJT-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.44
Rot. Bonds4

About 2-(1,5-dimethylpyrazol-3-yl)ethyl formate

2-(1,5-dimethylpyrazol-3-yl)ethyl formate (PubChem CID 90049420) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 2-(1,5-dimethylpyrazol-3-yl)ethyl formate.

Molecular Properties

Compound Name2-(1,5-dimethylpyrazol-3-yl)ethyl formate
PubChem CID90049420
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name2-(1,5-dimethylpyrazol-3-yl)ethyl formate
SMILESCc1cc(CCOC=O)nn1C
InChIInChI=1S/C8H12N2O2/c1-7-5-8(9-10(7)2)3-4-12-6-11/h5-6H,3-4H2,1-2H3
InChIKeyXTOIINHXAIKMJT-UHFFFAOYSA-N
XLogP0.44
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,5-dimethylpyrazol-3-yl)ethyl formate?
The IUPAC name of 2-(1,5-dimethylpyrazol-3-yl)ethyl formate (CID 90049420) is 2-(1,5-dimethylpyrazol-3-yl)ethyl formate.
What is the SMILES notation for 2-(1,5-dimethylpyrazol-3-yl)ethyl formate?
The canonical SMILES for 2-(1,5-dimethylpyrazol-3-yl)ethyl formate is Cc1cc(CCOC=O)nn1C.
What is the InChIKey of 2-(1,5-dimethylpyrazol-3-yl)ethyl formate?
The InChIKey is XTOIINHXAIKMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-7-5-8(9-10(7)2)3-4-12-6-11/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-(1,5-dimethylpyrazol-3-yl)ethyl formate?
2-(1,5-dimethylpyrazol-3-yl)ethyl formate has a molecular weight of 168.20 g/mol, XLogP of 0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-dimethylpyrazol-3-yl)ethyl formate is sourced from PubChem (CID 90049420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).