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

C21H21N3O5 — CID 4529951

IUPAC[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-hydroxybenzoate
SMILESCc1c(NC(=O)C(C)OC(=O)c2ccccc2O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H21N3O5/c1-13-18(20(27)24(23(13)3)15-9-5-4-6-10-15)22-19(26)14(2)29-21(28)16-11-7-8-12-17(16)25/h4-12,14,25H,1-3H3,(H,22,26)
InChIKeyVUDFJCIRHKFRHJ-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.37
Rot. Bonds5

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

[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-hydroxybenzoate (PubChem CID 4529951) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-hydroxybenzoate
PubChem CID4529951
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-hydroxybenzoate
SMILESCc1c(NC(=O)C(C)OC(=O)c2ccccc2O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H21N3O5/c1-13-18(20(27)24(23(13)3)15-9-5-4-6-10-15)22-19(26)14(2)29-21(28)16-11-7-8-12-17(16)25/h4-12,14,25H,1-3H3,(H,22,26)
InChIKeyVUDFJCIRHKFRHJ-UHFFFAOYSA-N
XLogP2.37
TPSA102.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-hydroxybenzoate?
The IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-hydroxybenzoate (CID 4529951) is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-hydroxybenzoate.
What is the SMILES notation for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-hydroxybenzoate?
The canonical SMILES for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-hydroxybenzoate is Cc1c(NC(=O)C(C)OC(=O)c2ccccc2O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-hydroxybenzoate?
The InChIKey is VUDFJCIRHKFRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-13-18(20(27)24(23(13)3)15-9-5-4-6-10-15)22-19(26)14(2)29-21(28)16-11-7-8-12-17(16)25/h4-12,14,25H,1-3H3,(H,22,26).
What are the key properties of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-hydroxybenzoate?
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-hydroxybenzoate has a molecular weight of 395.42 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-hydroxybenzoate is sourced from PubChem (CID 4529951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).