(5-methyl-2-phenylpyrazol-3-yl) propanoate

C13H14N2O2 — CID 135170443

IUPAC(5-methyl-2-phenylpyrazol-3-yl) propanoate
SMILESCCC(=O)Oc1cc(C)nn1-c1ccccc1
InChIInChI=1S/C13H14N2O2/c1-3-13(16)17-12-9-10(2)14-15(12)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3
InChIKeyHHBODHZAVNDKPP-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.50
Rot. Bonds3

About (5-methyl-2-phenylpyrazol-3-yl) propanoate

(5-methyl-2-phenylpyrazol-3-yl) propanoate (PubChem CID 135170443) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is (5-methyl-2-phenylpyrazol-3-yl) propanoate.

Molecular Properties

Compound Name(5-methyl-2-phenylpyrazol-3-yl) propanoate
PubChem CID135170443
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name(5-methyl-2-phenylpyrazol-3-yl) propanoate
SMILESCCC(=O)Oc1cc(C)nn1-c1ccccc1
InChIInChI=1S/C13H14N2O2/c1-3-13(16)17-12-9-10(2)14-15(12)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3
InChIKeyHHBODHZAVNDKPP-UHFFFAOYSA-N
XLogP2.50
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 ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-phenylpyrazol-3-yl) propanoate?
The IUPAC name of (5-methyl-2-phenylpyrazol-3-yl) propanoate (CID 135170443) is (5-methyl-2-phenylpyrazol-3-yl) propanoate.
What is the SMILES notation for (5-methyl-2-phenylpyrazol-3-yl) propanoate?
The canonical SMILES for (5-methyl-2-phenylpyrazol-3-yl) propanoate is CCC(=O)Oc1cc(C)nn1-c1ccccc1.
What is the InChIKey of (5-methyl-2-phenylpyrazol-3-yl) propanoate?
The InChIKey is HHBODHZAVNDKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-3-13(16)17-12-9-10(2)14-15(12)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3.
What are the key properties of (5-methyl-2-phenylpyrazol-3-yl) propanoate?
(5-methyl-2-phenylpyrazol-3-yl) propanoate has a molecular weight of 230.27 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-phenylpyrazol-3-yl) propanoate is sourced from PubChem (CID 135170443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).