ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate

C22H27N3O4 — CID 55750542

IUPACethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)NCCC1=CCCCC1
InChIInChI=1S/C22H27N3O4/c1-2-28-22(27)21-19(15-25(24-21)18-11-7-4-8-12-18)29-16-20(26)23-14-13-17-9-5-3-6-10-17/h4,7-9,11-12,15H,2-3,5-6,10,13-14,16H2,1H3,(H,23,26)
InChIKeyFTYAAQDBSXWUIA-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.43
Rot. Bonds9

About ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate

ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate (PubChem CID 55750542) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
PubChem CID55750542
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Nameethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)NCCC1=CCCCC1
InChIInChI=1S/C22H27N3O4/c1-2-28-22(27)21-19(15-25(24-21)18-11-7-4-8-12-18)29-16-20(26)23-14-13-17-9-5-3-6-10-17/h4,7-9,11-12,15H,2-3,5-6,10,13-14,16H2,1H3,(H,23,26)
InChIKeyFTYAAQDBSXWUIA-UHFFFAOYSA-N
XLogP3.43
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[2-(cyclooctylamino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750602
ethyl 4-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750346
ethyl 4-[2-(2-chloroanilino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 60519498
ethyl 4-[2-(2,5-dimethylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750217
ethyl 4-[2-(2-methylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55866779
ethyl 4-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750377
ethyl 4-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55866900
ethyl 1-[4-[2-(cyclohexen-1-yl)ethylcarbamoylamino]phenyl]pyrazole-3-carboxylate
CID 60577293
ethyl 4-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750253
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,6-dimethylphenoxy)acetamide
CID 837554
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 3947298
N-[2-(cyclohexen-1-yl)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 29261722

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate (CID 55750542) is ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)NCCC1=CCCCC1.
What is the InChIKey of ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The InChIKey is FTYAAQDBSXWUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-2-28-22(27)21-19(15-25(24-21)18-11-7-4-8-12-18)29-16-20(26)23-14-13-17-9-5-3-6-10-17/h4,7-9,11-12,15H,2-3,5-6,10,13-14,16H2,1H3,(H,23,26).
What are the key properties of ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 55750542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).