[1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 1-phenylpyrazole-4-carboxylate

C23H23N3O4 — CID 43018051

IUPAC[1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 1-phenylpyrazole-4-carboxylate
SMILESCCCC(=O)Nc1ccc(C(=O)C(C)OC(=O)c2cnn(-c3ccccc3)c2)cc1
InChIInChI=1S/C23H23N3O4/c1-3-7-21(27)25-19-12-10-17(11-13-19)22(28)16(2)30-23(29)18-14-24-26(15-18)20-8-5-4-6-9-20/h4-6,8-16H,3,7H2,1-2H3,(H,25,27)
InChIKeyQPEAFGZHCNHOGD-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.04
Rot. Bonds8

About [1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 1-phenylpyrazole-4-carboxylate

[1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 1-phenylpyrazole-4-carboxylate (PubChem CID 43018051) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is [1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 1-phenylpyrazole-4-carboxylate
PubChem CID43018051
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name[1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 1-phenylpyrazole-4-carboxylate
SMILESCCCC(=O)Nc1ccc(C(=O)C(C)OC(=O)c2cnn(-c3ccccc3)c2)cc1
InChIInChI=1S/C23H23N3O4/c1-3-7-21(27)25-19-12-10-17(11-13-19)22(28)16(2)30-23(29)18-14-24-26(15-18)20-8-5-4-6-9-20/h4-6,8-16H,3,7H2,1-2H3,(H,25,27)
InChIKeyQPEAFGZHCNHOGD-UHFFFAOYSA-N
XLogP4.04
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728314
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[(2-phenylacetyl)amino]benzoate
CID 1342655
1-(1-phenylpyrazol-4-yl)butan-1-one
CID 43161927
[(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 27626332
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-[[4-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate
CID 40736197
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate
CID 43026852
N-(4-acetylphenyl)-2-(1-phenylpyrazol-4-yl)acetamide
CID 16620682
ethyl 1-(4-acetamidophenyl)pyrazole-4-carboxylate
CID 155434676
[(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511460
N-[4-[(2S)-butan-2-yl]phenyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 26288105
[1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 16565917
(1-anilino-1-oxopropan-2-yl) 1-methylpyrazole-4-carboxylate
CID 86909566

Frequently Asked Questions

What is the IUPAC name of [1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 1-phenylpyrazole-4-carboxylate?
The IUPAC name of [1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 1-phenylpyrazole-4-carboxylate (CID 43018051) is [1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 1-phenylpyrazole-4-carboxylate is CCCC(=O)Nc1ccc(C(=O)C(C)OC(=O)c2cnn(-c3ccccc3)c2)cc1.
What is the InChIKey of [1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 1-phenylpyrazole-4-carboxylate?
The InChIKey is QPEAFGZHCNHOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-3-7-21(27)25-19-12-10-17(11-13-19)22(28)16(2)30-23(29)18-14-24-26(15-18)20-8-5-4-6-9-20/h4-6,8-16H,3,7H2,1-2H3,(H,25,27).
What are the key properties of [1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 1-phenylpyrazole-4-carboxylate?
[1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 1-phenylpyrazole-4-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 43018051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).