[2-(2-acetylhydrazinyl)-2-oxoethyl] 1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylate

C23H24N4O4 — CID 7806988

IUPAC[2-(2-acetylhydrazinyl)-2-oxoethyl] 1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylate
SMILESCC(=O)NNC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(C(C)C)cc1
InChIInChI=1S/C23H24N4O4/c1-15(2)17-9-11-18(12-10-17)22-20(13-27(26-22)19-7-5-4-6-8-19)23(30)31-14-21(29)25-24-16(3)28/h4-13,15H,14H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyUEBJCEZQMLYBEF-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.99
Rot. Bonds6

About [2-(2-acetylhydrazinyl)-2-oxoethyl] 1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylate

[2-(2-acetylhydrazinyl)-2-oxoethyl] 1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylate (PubChem CID 7806988) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is [2-(2-acetylhydrazinyl)-2-oxoethyl] 1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-acetylhydrazinyl)-2-oxoethyl] 1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylate
PubChem CID7806988
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name[2-(2-acetylhydrazinyl)-2-oxoethyl] 1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylate
SMILESCC(=O)NNC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(C(C)C)cc1
InChIInChI=1S/C23H24N4O4/c1-15(2)17-9-11-18(12-10-17)22-20(13-27(26-22)19-7-5-4-6-8-19)23(30)31-14-21(29)25-24-16(3)28/h4-13,15H,14H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyUEBJCEZQMLYBEF-UHFFFAOYSA-N
XLogP2.99
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(methylamino)-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 8908453
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2403299
1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylic acid
CID 3710502
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2402483
1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylate
CID 7063562
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7847187
[2-(butylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2434472
(3,3-dimethyl-2-oxobutyl) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 7842156
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 25417145
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 9491328
(2-benzamido-2-oxoethyl) 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 41475844
[2-(cyclopropylamino)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 41475897

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetylhydrazinyl)-2-oxoethyl] 1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylate?
The IUPAC name of [2-(2-acetylhydrazinyl)-2-oxoethyl] 1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylate (CID 7806988) is [2-(2-acetylhydrazinyl)-2-oxoethyl] 1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylate.
What is the SMILES notation for [2-(2-acetylhydrazinyl)-2-oxoethyl] 1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylate?
The canonical SMILES for [2-(2-acetylhydrazinyl)-2-oxoethyl] 1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylate is CC(=O)NNC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(C(C)C)cc1.
What is the InChIKey of [2-(2-acetylhydrazinyl)-2-oxoethyl] 1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylate?
The InChIKey is UEBJCEZQMLYBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-15(2)17-9-11-18(12-10-17)22-20(13-27(26-22)19-7-5-4-6-8-19)23(30)31-14-21(29)25-24-16(3)28/h4-13,15H,14H2,1-3H3,(H,24,28)(H,25,29).
What are the key properties of [2-(2-acetylhydrazinyl)-2-oxoethyl] 1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylate?
[2-(2-acetylhydrazinyl)-2-oxoethyl] 1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylate has a molecular weight of 420.47 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetylhydrazinyl)-2-oxoethyl] 1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 7806988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).