4-butyl-3-ethoxy-1H-pyrano[3,2-d]pyrazol-6-one

C12H16N2O3 — CID 46701432

IUPAC4-butyl-3-ethoxy-1H-pyrano[3,2-d]pyrazol-6-one
SMILESCCCCc1cc(=O)oc2[nH]nc(OCC)c12
InChIInChI=1S/C12H16N2O3/c1-3-5-6-8-7-9(15)17-12-10(8)11(13-14-12)16-4-2/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeySSSYEOPPHRBYKX-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.26
Rot. Bonds5

About 4-butyl-3-ethoxy-1H-pyrano[3,2-d]pyrazol-6-one

4-butyl-3-ethoxy-1H-pyrano[3,2-d]pyrazol-6-one (PubChem CID 46701432) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-butyl-3-ethoxy-1H-pyrano[3,2-d]pyrazol-6-one.

Molecular Properties

Compound Name4-butyl-3-ethoxy-1H-pyrano[3,2-d]pyrazol-6-one
PubChem CID46701432
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4-butyl-3-ethoxy-1H-pyrano[3,2-d]pyrazol-6-one
SMILESCCCCc1cc(=O)oc2[nH]nc(OCC)c12
InChIInChI=1S/C12H16N2O3/c1-3-5-6-8-7-9(15)17-12-10(8)11(13-14-12)16-4-2/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeySSSYEOPPHRBYKX-UHFFFAOYSA-N
XLogP2.26
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-ethoxy-1H-pyrano[3,2-d]pyrazol-6-one?
The IUPAC name of 4-butyl-3-ethoxy-1H-pyrano[3,2-d]pyrazol-6-one (CID 46701432) is 4-butyl-3-ethoxy-1H-pyrano[3,2-d]pyrazol-6-one.
What is the SMILES notation for 4-butyl-3-ethoxy-1H-pyrano[3,2-d]pyrazol-6-one?
The canonical SMILES for 4-butyl-3-ethoxy-1H-pyrano[3,2-d]pyrazol-6-one is CCCCc1cc(=O)oc2[nH]nc(OCC)c12.
What is the InChIKey of 4-butyl-3-ethoxy-1H-pyrano[3,2-d]pyrazol-6-one?
The InChIKey is SSSYEOPPHRBYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-3-5-6-8-7-9(15)17-12-10(8)11(13-14-12)16-4-2/h7H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 4-butyl-3-ethoxy-1H-pyrano[3,2-d]pyrazol-6-one?
4-butyl-3-ethoxy-1H-pyrano[3,2-d]pyrazol-6-one has a molecular weight of 236.27 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-ethoxy-1H-pyrano[3,2-d]pyrazol-6-one is sourced from PubChem (CID 46701432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).