[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate

C23H23N3O4 — CID 43026852

IUPAC[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate
SMILESCC(C)C(=O)Nc1ccc(C(=O)C(C)OC(=O)c2ccc(-n3cccn3)cc2)cc1
InChIInChI=1S/C23H23N3O4/c1-15(2)22(28)25-19-9-5-17(6-10-19)21(27)16(3)30-23(29)18-7-11-20(12-8-18)26-14-4-13-24-26/h4-16H,1-3H3,(H,25,28)
InChIKeyQWZDVPWAMCZKAZ-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.89
Rot. Bonds7

About [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate

[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate (PubChem CID 43026852) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate.

Molecular Properties

Compound Name[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate
PubChem CID43026852
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate
SMILESCC(C)C(=O)Nc1ccc(C(=O)C(C)OC(=O)c2ccc(-n3cccn3)cc2)cc1
InChIInChI=1S/C23H23N3O4/c1-15(2)22(28)25-19-9-5-17(6-10-19)21(27)16(3)30-23(29)18-7-11-20(12-8-18)26-14-4-13-24-26/h4-16H,1-3H3,(H,25,28)
InChIKeyQWZDVPWAMCZKAZ-UHFFFAOYSA-N
XLogP3.89
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 4-[(4-pyrazol-1-ylbenzoyl)amino]benzoate
CID 17497737
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55365891
2-chloro-N-(4-pyrazol-1-ylphenyl)propanamide
CID 43697897
(2R)-2-amino-N-(4-pyrazol-1-ylphenyl)propanamide
CID 78971911
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate
CID 8956278
3-chloro-2-methyl-N-(4-pyrazol-1-ylphenyl)propanamide
CID 62726808
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate
CID 46629971
2-methyl-3-(methylamino)-N-(4-pyrazol-1-ylphenyl)propanamide;hydrochloride
CID 119702362
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-pyrazol-1-ylbenzoate
CID 18192323
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
CID 43029169
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-iodobenzoate
CID 46812053
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 17468747

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate?
The IUPAC name of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate (CID 43026852) is [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate.
What is the SMILES notation for [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate?
The canonical SMILES for [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate is CC(C)C(=O)Nc1ccc(C(=O)C(C)OC(=O)c2ccc(-n3cccn3)cc2)cc1.
What is the InChIKey of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate?
The InChIKey is QWZDVPWAMCZKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-15(2)22(28)25-19-9-5-17(6-10-19)21(27)16(3)30-23(29)18-7-11-20(12-8-18)26-14-4-13-24-26/h4-16H,1-3H3,(H,25,28).
What are the key properties of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate?
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate has a molecular weight of 405.45 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate is sourced from PubChem (CID 43026852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).