[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate

C22H21ClFN3O3 — CID 46638803

IUPAC[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
SMILESCN(Cc1c(F)cccc1Cl)C(=O)COC(=O)CCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C22H21ClFN3O3/c1-26(14-18-19(23)8-5-9-20(18)24)21(28)15-30-22(29)11-10-16-12-25-27(13-16)17-6-3-2-4-7-17/h2-9,12-13H,10-11,14-15H2,1H3
InChIKeyVOOYGJGAQJGBGB-UHFFFAOYSA-N
MW429.88 g/mol
LogP3.80
Rot. Bonds8

About [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate

[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate (PubChem CID 46638803) has the molecular formula C22H21ClFN3O3 and a molecular weight of 429.88 g/mol. Its IUPAC name is [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Name[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
PubChem CID46638803
Molecular FormulaC22H21ClFN3O3
Molecular Weight429.88 g/mol
Exact Mass429.13
IUPAC Name[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
SMILESCN(Cc1c(F)cccc1Cl)C(=O)COC(=O)CCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C22H21ClFN3O3/c1-26(14-18-19(23)8-5-9-20(18)24)21(28)15-30-22(29)11-10-16-12-25-27(13-16)17-6-3-2-4-7-17/h2-9,12-13H,10-11,14-15H2,1H3
InChIKeyVOOYGJGAQJGBGB-UHFFFAOYSA-N
XLogP3.80
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-chloro-6-fluorophenyl)methyl 3-(1-phenylpyrazol-4-yl)propanoate
CID 55441869
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 55325082
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 46627180
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 55315201
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27031347
2-(2-chloro-4-fluorophenoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 8961762
3-(2-chlorophenoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 47026270
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27031215
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-phenylpropanoate
CID 55397534
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 55313861
2-(4-fluorophenoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 8961646
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27031416

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
The IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate (CID 46638803) is [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate.
What is the SMILES notation for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
The canonical SMILES for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate is CN(Cc1c(F)cccc1Cl)C(=O)COC(=O)CCc1cnn(-c2ccccc2)c1.
What is the InChIKey of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
The InChIKey is VOOYGJGAQJGBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O3/c1-26(14-18-19(23)8-5-9-20(18)24)21(28)15-30-22(29)11-10-16-12-25-27(13-16)17-6-3-2-4-7-17/h2-9,12-13H,10-11,14-15H2,1H3.
What are the key properties of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate?
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate has a molecular weight of 429.88 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate is sourced from PubChem (CID 46638803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).