[2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate

C21H20ClN3O3 — CID 8576370

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)OCC(=O)NCCc1ccccc1
InChIInChI=1S/C21H20ClN3O3/c1-15-19(20(22)25(24-15)17-10-6-3-7-11-17)21(27)28-14-18(26)23-13-12-16-8-4-2-5-9-16/h2-11H,12-14H2,1H3,(H,23,26)
InChIKeyWEKSLRYMPCRKDM-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.35
Rot. Bonds7

About [2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate

[2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate (PubChem CID 8576370) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
PubChem CID8576370
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)OCC(=O)NCCc1ccccc1
InChIInChI=1S/C21H20ClN3O3/c1-15-19(20(22)25(24-15)17-10-6-3-7-11-17)21(27)28-14-18(26)23-13-12-16-8-4-2-5-9-16/h2-11H,12-14H2,1H3,(H,23,26)
InChIKeyWEKSLRYMPCRKDM-UHFFFAOYSA-N
XLogP3.35
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7691048
[2-(ethylcarbamoylamino)-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 7557526
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 55328367
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 32797220
[2-(2,5-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576334
[2-(2-carbamoylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 7557582
[2-oxo-2-(2-phenylethylamino)ethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2637307
[2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576220
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 9074955
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 7557518
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 29426574
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 16600690

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate (CID 8576370) is [2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate is Cc1nn(-c2ccccc2)c(Cl)c1C(=O)OCC(=O)NCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is WEKSLRYMPCRKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-15-19(20(22)25(24-15)17-10-6-3-7-11-17)21(27)28-14-18(26)23-13-12-16-8-4-2-5-9-16/h2-11H,12-14H2,1H3,(H,23,26).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
[2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 397.86 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 8576370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).