ethyl 4-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate

C22H22FN3O4 — CID 60519479

IUPACethyl 4-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)N(C)Cc1ccccc1F
InChIInChI=1S/C22H22FN3O4/c1-3-29-22(28)21-19(14-26(24-21)17-10-5-4-6-11-17)30-15-20(27)25(2)13-16-9-7-8-12-18(16)23/h4-12,14H,3,13,15H2,1-2H3
InChIKeyRHIREPMWCZHCLD-UHFFFAOYSA-N
MW411.43 g/mol
LogP3.23
Rot. Bonds8

About ethyl 4-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate

ethyl 4-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate (PubChem CID 60519479) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is ethyl 4-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
PubChem CID60519479
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Nameethyl 4-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)N(C)Cc1ccccc1F
InChIInChI=1S/C22H22FN3O4/c1-3-29-22(28)21-19(14-26(24-21)17-10-5-4-6-11-17)30-15-20(27)25(2)13-16-9-7-8-12-18(16)23/h4-12,14H,3,13,15H2,1-2H3
InChIKeyRHIREPMWCZHCLD-UHFFFAOYSA-N
XLogP3.23
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-(2-methylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55866779
ethyl 1-phenyl-4-(trifluoromethoxy)pyrazole-3-carboxylate
CID 175260189
ethyl 4-[2-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55868053
[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8644229
ethyl 4-[2-(2,5-dimethylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750217
ethyl 4-[2-(cyclooctylamino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750602
ethyl 4-[2-(2-chloroanilino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 60519498
ethyl 4-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750346
ethyl 4-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55866900
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 55398107
ethyl 1-phenyl-4-[(4-pyrazol-1-ylphenyl)methoxy]pyrazole-3-carboxylate
CID 56528108
ethyl 4-[(5-chlorothiophen-2-yl)methoxy]-1-phenylpyrazole-3-carboxylate
CID 55868050

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate (CID 60519479) is ethyl 4-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)N(C)Cc1ccccc1F.
What is the InChIKey of ethyl 4-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The InChIKey is RHIREPMWCZHCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-3-29-22(28)21-19(14-26(24-21)17-10-5-4-6-11-17)30-15-20(27)25(2)13-16-9-7-8-12-18(16)23/h4-12,14H,3,13,15H2,1-2H3.
What are the key properties of ethyl 4-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
ethyl 4-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate has a molecular weight of 411.43 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 60519479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).