(5-methyl-2-phenylpyrazol-3-yl) 2-(1-acetyloxypentyl)benzoate

C24H26N2O4 — CID 122186513

IUPAC(5-methyl-2-phenylpyrazol-3-yl) 2-(1-acetyloxypentyl)benzoate
SMILESCCCCC(OC(C)=O)c1ccccc1C(=O)Oc1cc(C)nn1-c1ccccc1
InChIInChI=1S/C24H26N2O4/c1-4-5-15-22(29-18(3)27)20-13-9-10-14-21(20)24(28)30-23-16-17(2)25-26(23)19-11-7-6-8-12-19/h6-14,16,22H,4-5,15H2,1-3H3
InChIKeyWNHRXNZLIHWFQD-UHFFFAOYSA-N
MW406.48 g/mol
LogP5.19
Rot. Bonds8

About (5-methyl-2-phenylpyrazol-3-yl) 2-(1-acetyloxypentyl)benzoate

(5-methyl-2-phenylpyrazol-3-yl) 2-(1-acetyloxypentyl)benzoate (PubChem CID 122186513) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is (5-methyl-2-phenylpyrazol-3-yl) 2-(1-acetyloxypentyl)benzoate.

Molecular Properties

Compound Name(5-methyl-2-phenylpyrazol-3-yl) 2-(1-acetyloxypentyl)benzoate
PubChem CID122186513
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name(5-methyl-2-phenylpyrazol-3-yl) 2-(1-acetyloxypentyl)benzoate
SMILESCCCCC(OC(C)=O)c1ccccc1C(=O)Oc1cc(C)nn1-c1ccccc1
InChIInChI=1S/C24H26N2O4/c1-4-5-15-22(29-18(3)27)20-13-9-10-14-21(20)24(28)30-23-16-17(2)25-26(23)19-11-7-6-8-12-19/h6-14,16,22H,4-5,15H2,1-3H3
InChIKeyWNHRXNZLIHWFQD-UHFFFAOYSA-N
XLogP5.19
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-phenylpyrazol-3-yl) 2-(1-acetyloxypentyl)benzoate?
The IUPAC name of (5-methyl-2-phenylpyrazol-3-yl) 2-(1-acetyloxypentyl)benzoate (CID 122186513) is (5-methyl-2-phenylpyrazol-3-yl) 2-(1-acetyloxypentyl)benzoate.
What is the SMILES notation for (5-methyl-2-phenylpyrazol-3-yl) 2-(1-acetyloxypentyl)benzoate?
The canonical SMILES for (5-methyl-2-phenylpyrazol-3-yl) 2-(1-acetyloxypentyl)benzoate is CCCCC(OC(C)=O)c1ccccc1C(=O)Oc1cc(C)nn1-c1ccccc1.
What is the InChIKey of (5-methyl-2-phenylpyrazol-3-yl) 2-(1-acetyloxypentyl)benzoate?
The InChIKey is WNHRXNZLIHWFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-4-5-15-22(29-18(3)27)20-13-9-10-14-21(20)24(28)30-23-16-17(2)25-26(23)19-11-7-6-8-12-19/h6-14,16,22H,4-5,15H2,1-3H3.
What are the key properties of (5-methyl-2-phenylpyrazol-3-yl) 2-(1-acetyloxypentyl)benzoate?
(5-methyl-2-phenylpyrazol-3-yl) 2-(1-acetyloxypentyl)benzoate has a molecular weight of 406.48 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-phenylpyrazol-3-yl) 2-(1-acetyloxypentyl)benzoate is sourced from PubChem (CID 122186513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).