propan-2-yl 4-pyrazol-1-ylbenzoate

C13H14N2O2 — CID 2984824

IUPACpropan-2-yl 4-pyrazol-1-ylbenzoate
SMILESCC(C)OC(=O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C13H14N2O2/c1-10(2)17-13(16)11-4-6-12(7-5-11)15-9-3-8-14-15/h3-10H,1-2H3
InChIKeyXNBOENSBTUGIAG-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.44
Rot. Bonds3

About propan-2-yl 4-pyrazol-1-ylbenzoate

propan-2-yl 4-pyrazol-1-ylbenzoate (PubChem CID 2984824) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is propan-2-yl 4-pyrazol-1-ylbenzoate.

Molecular Properties

Compound Namepropan-2-yl 4-pyrazol-1-ylbenzoate
PubChem CID2984824
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Namepropan-2-yl 4-pyrazol-1-ylbenzoate
SMILESCC(C)OC(=O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C13H14N2O2/c1-10(2)17-13(16)11-4-6-12(7-5-11)15-9-3-8-14-15/h3-10H,1-2H3
InChIKeyXNBOENSBTUGIAG-UHFFFAOYSA-N
XLogP2.44
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-pyrazol-1-ylbenzoate?
The IUPAC name of propan-2-yl 4-pyrazol-1-ylbenzoate (CID 2984824) is propan-2-yl 4-pyrazol-1-ylbenzoate.
What is the SMILES notation for propan-2-yl 4-pyrazol-1-ylbenzoate?
The canonical SMILES for propan-2-yl 4-pyrazol-1-ylbenzoate is CC(C)OC(=O)c1ccc(-n2cccn2)cc1.
What is the InChIKey of propan-2-yl 4-pyrazol-1-ylbenzoate?
The InChIKey is XNBOENSBTUGIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-10(2)17-13(16)11-4-6-12(7-5-11)15-9-3-8-14-15/h3-10H,1-2H3.
What are the key properties of propan-2-yl 4-pyrazol-1-ylbenzoate?
propan-2-yl 4-pyrazol-1-ylbenzoate has a molecular weight of 230.27 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-pyrazol-1-ylbenzoate is sourced from PubChem (CID 2984824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).