1H-pyrazol-4-yl acetate

C5H6N2O2 — CID 15383345

IUPAC1H-pyrazol-4-yl acetate
SMILESCC(=O)Oc1cn[nH]c1
InChIInChI=1S/C5H6N2O2/c1-4(8)9-5-2-6-7-3-5/h2-3H,1H3,(H,6,7)
InChIKeyICQDUCCVPTUNTD-UHFFFAOYSA-N
MW126.11 g/mol
LogP0.34
Rot. Bonds1

About 1H-pyrazol-4-yl acetate

1H-pyrazol-4-yl acetate (PubChem CID 15383345) has the molecular formula C5H6N2O2 and a molecular weight of 126.11 g/mol. Its IUPAC name is 1H-pyrazol-4-yl acetate.

Molecular Properties

Compound Name1H-pyrazol-4-yl acetate
PubChem CID15383345
Molecular FormulaC5H6N2O2
Molecular Weight126.11 g/mol
Exact Mass126.04
IUPAC Name1H-pyrazol-4-yl acetate
SMILESCC(=O)Oc1cn[nH]c1
InChIInChI=1S/C5H6N2O2/c1-4(8)9-5-2-6-7-3-5/h2-3H,1H3,(H,6,7)
InChIKeyICQDUCCVPTUNTD-UHFFFAOYSA-N
XLogP0.34
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrazol-4-yl acetate?
The IUPAC name of 1H-pyrazol-4-yl acetate (CID 15383345) is 1H-pyrazol-4-yl acetate.
What is the SMILES notation for 1H-pyrazol-4-yl acetate?
The canonical SMILES for 1H-pyrazol-4-yl acetate is CC(=O)Oc1cn[nH]c1.
What is the InChIKey of 1H-pyrazol-4-yl acetate?
The InChIKey is ICQDUCCVPTUNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2/c1-4(8)9-5-2-6-7-3-5/h2-3H,1H3,(H,6,7).
What are the key properties of 1H-pyrazol-4-yl acetate?
1H-pyrazol-4-yl acetate has a molecular weight of 126.11 g/mol, XLogP of 0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazol-4-yl acetate is sourced from PubChem (CID 15383345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).