(3-acetylphenyl)methyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate

C17H20N2O3 — CID 75389219

IUPAC(3-acetylphenyl)methyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate
SMILESCC(=O)c1cccc(COC(=O)c2cc(C(C)C)nn2C)c1
InChIInChI=1S/C17H20N2O3/c1-11(2)15-9-16(19(4)18-15)17(21)22-10-13-6-5-7-14(8-13)12(3)20/h5-9,11H,10H2,1-4H3
InChIKeyDBYPFVQEHKKGFL-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.10
Rot. Bonds5

About (3-acetylphenyl)methyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate

(3-acetylphenyl)methyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate (PubChem CID 75389219) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is (3-acetylphenyl)methyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Name(3-acetylphenyl)methyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate
PubChem CID75389219
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name(3-acetylphenyl)methyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate
SMILESCC(=O)c1cccc(COC(=O)c2cc(C(C)C)nn2C)c1
InChIInChI=1S/C17H20N2O3/c1-11(2)15-9-16(19(4)18-15)17(21)22-10-13-6-5-7-14(8-13)12(3)20/h5-9,11H,10H2,1-4H3
InChIKeyDBYPFVQEHKKGFL-UHFFFAOYSA-N
XLogP3.10
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-acetylphenyl)methyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate?
The IUPAC name of (3-acetylphenyl)methyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate (CID 75389219) is (3-acetylphenyl)methyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for (3-acetylphenyl)methyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate?
The canonical SMILES for (3-acetylphenyl)methyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate is CC(=O)c1cccc(COC(=O)c2cc(C(C)C)nn2C)c1.
What is the InChIKey of (3-acetylphenyl)methyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate?
The InChIKey is DBYPFVQEHKKGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-11(2)15-9-16(19(4)18-15)17(21)22-10-13-6-5-7-14(8-13)12(3)20/h5-9,11H,10H2,1-4H3.
What are the key properties of (3-acetylphenyl)methyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate?
(3-acetylphenyl)methyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetylphenyl)methyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 75389219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).