ethyl 4-[2-(cyclooctylamino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate

C22H29N3O4 — CID 55750602

IUPACethyl 4-[2-(cyclooctylamino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)NC1CCCCCCC1
InChIInChI=1S/C22H29N3O4/c1-2-28-22(27)21-19(15-25(24-21)18-13-9-6-10-14-18)29-16-20(26)23-17-11-7-4-3-5-8-12-17/h6,9-10,13-15,17H,2-5,7-8,11-12,16H2,1H3,(H,23,26)
InChIKeyKZTUMKRWJZRQCE-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.66
Rot. Bonds7

About ethyl 4-[2-(cyclooctylamino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate

ethyl 4-[2-(cyclooctylamino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate (PubChem CID 55750602) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is ethyl 4-[2-(cyclooctylamino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(cyclooctylamino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
PubChem CID55750602
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Nameethyl 4-[2-(cyclooctylamino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)NC1CCCCCCC1
InChIInChI=1S/C22H29N3O4/c1-2-28-22(27)21-19(15-25(24-21)18-13-9-6-10-14-18)29-16-20(26)23-17-11-7-4-3-5-8-12-17/h6,9-10,13-15,17H,2-5,7-8,11-12,16H2,1H3,(H,23,26)
InChIKeyKZTUMKRWJZRQCE-UHFFFAOYSA-N
XLogP3.66
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopentyl-2-(4-methyl-1-phenylpyrazol-3-yl)oxyacetamide
CID 100819839
ethyl 4-[2-(cyclohexylmethylamino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 55753448
ethyl 4-[2-(2-methylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55866779
2-(4-chloro-1-phenylpyrazol-3-yl)oxy-N-cyclopentylacetamide
CID 100829183
ethyl 4-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750377
ethyl 4-[2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethoxy]-1-phenylpyrazole-3-carboxylate
CID 55868831
ethyl 4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 112830092
ethyl 4-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55866900
N-cyclohexyl-2-(2-ethoxyphenoxy)acetamide
CID 731871
ethyl 4-[2-(2,5-dimethylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750217
ethyl 4-cyclopropyl-1-phenylpyrazole-3-carboxylate
CID 22267745
N-cyclopentyl-4-ethoxy-1-(4-fluorophenyl)pyrazole-3-carboxamide
CID 45283984

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(cyclooctylamino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[2-(cyclooctylamino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate (CID 55750602) is ethyl 4-[2-(cyclooctylamino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(cyclooctylamino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(cyclooctylamino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)NC1CCCCCCC1.
What is the InChIKey of ethyl 4-[2-(cyclooctylamino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The InChIKey is KZTUMKRWJZRQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-2-28-22(27)21-19(15-25(24-21)18-13-9-6-10-14-18)29-16-20(26)23-17-11-7-4-3-5-8-12-17/h6,9-10,13-15,17H,2-5,7-8,11-12,16H2,1H3,(H,23,26).
What are the key properties of ethyl 4-[2-(cyclooctylamino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
ethyl 4-[2-(cyclooctylamino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(cyclooctylamino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 55750602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).