propyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-2-hydroxybenzoate

C22H23N3O5 — CID 146020507

IUPACpropyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-2-hydroxybenzoate
SMILESCCCOC(=O)c1cc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O
InChIInChI=1S/C22H23N3O5/c1-4-12-30-22(29)17-13-15(10-11-18(17)26)20(27)23-19-14(2)24(3)25(21(19)28)16-8-6-5-7-9-16/h5-11,13,26H,4,12H2,1-3H3,(H,23,27)
InChIKeyQOZSDMXGHNQREY-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.01
Rot. Bonds6

About propyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-2-hydroxybenzoate

propyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-2-hydroxybenzoate (PubChem CID 146020507) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is propyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namepropyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-2-hydroxybenzoate
PubChem CID146020507
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Namepropyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-2-hydroxybenzoate
SMILESCCCOC(=O)c1cc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O
InChIInChI=1S/C22H23N3O5/c1-4-12-30-22(29)17-13-15(10-11-18(17)26)20(27)23-19-14(2)24(3)25(21(19)28)16-8-6-5-7-9-16/h5-11,13,26H,4,12H2,1-3H3,(H,23,27)
InChIKeyQOZSDMXGHNQREY-UHFFFAOYSA-N
XLogP3.01
TPSA102.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-2-hydroxybenzoate?
The IUPAC name of propyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-2-hydroxybenzoate (CID 146020507) is propyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-2-hydroxybenzoate.
What is the SMILES notation for propyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-2-hydroxybenzoate?
The canonical SMILES for propyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-2-hydroxybenzoate is CCCOC(=O)c1cc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O.
What is the InChIKey of propyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-2-hydroxybenzoate?
The InChIKey is QOZSDMXGHNQREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-4-12-30-22(29)17-13-15(10-11-18(17)26)20(27)23-19-14(2)24(3)25(21(19)28)16-8-6-5-7-9-16/h5-11,13,26H,4,12H2,1-3H3,(H,23,27).
What are the key properties of propyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-2-hydroxybenzoate?
propyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-2-hydroxybenzoate has a molecular weight of 409.44 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-2-hydroxybenzoate is sourced from PubChem (CID 146020507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).