[2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-ethylpyrazole-4-carboxylate

C21H25ClF2N4O3 — CID 135370851

IUPAC[2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-ethylpyrazole-4-carboxylate
SMILESCCc1nn(CCN2CCC(F)(F)CC2)c(N)c1C(=O)OCC(=O)c1ccccc1Cl
InChIInChI=1S/C21H25ClF2N4O3/c1-2-16-18(20(30)31-13-17(29)14-5-3-4-6-15(14)22)19(25)28(26-16)12-11-27-9-7-21(23,24)8-10-27/h3-6H,2,7-13,25H2,1H3
InChIKeyMYFUCPCHYNQHCQ-UHFFFAOYSA-N
MW454.91 g/mol
LogP3.45
Rot. Bonds8

About [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-ethylpyrazole-4-carboxylate

[2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-ethylpyrazole-4-carboxylate (PubChem CID 135370851) has the molecular formula C21H25ClF2N4O3 and a molecular weight of 454.91 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-ethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-ethylpyrazole-4-carboxylate
PubChem CID135370851
Molecular FormulaC21H25ClF2N4O3
Molecular Weight454.91 g/mol
Exact Mass454.16
IUPAC Name[2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-ethylpyrazole-4-carboxylate
SMILESCCc1nn(CCN2CCC(F)(F)CC2)c(N)c1C(=O)OCC(=O)c1ccccc1Cl
InChIInChI=1S/C21H25ClF2N4O3/c1-2-16-18(20(30)31-13-17(29)14-5-3-4-6-15(14)22)19(25)28(26-16)12-11-27-9-7-21(23,24)8-10-27/h3-6H,2,7-13,25H2,1H3
InChIKeyMYFUCPCHYNQHCQ-UHFFFAOYSA-N
XLogP3.45
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,4-Difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-propylpyrazole-4-carboxylate
CID 135370777
[2-(2-Chlorophenyl)-2-oxoethyl] 5-amino-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carboxylate
CID 135370784
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-3-methyl-1-(2-morpholin-4-ylethyl)pyrazole-4-carboxylate
CID 135370788
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 135370810
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-(2-methoxyethyl)-3-methylpyrazole-4-carboxylate
CID 135370821
[2-(2-Chlorophenyl)-2-oxoethyl] 5-amino-1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 135370864
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 135370866
[2-(2-Chloro-6-fluorophenyl)-2-oxoethyl] 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 135370868
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-benzyl-3-methylpyrazole-4-carboxylate
CID 135370968
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-cyclohexyl-3-methylpyrazole-4-carboxylate
CID 135371029
[2-[2-Fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 5-amino-3-ethyl-1-[2-(oxan-4-yl)ethyl]pyrazole-4-carboxylate
CID 135371057
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-ethylpyrazole-4-carboxylate
CID 135371064

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-ethylpyrazole-4-carboxylate?
The IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-ethylpyrazole-4-carboxylate (CID 135370851) is [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-ethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-ethylpyrazole-4-carboxylate?
The canonical SMILES for [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-ethylpyrazole-4-carboxylate is CCc1nn(CCN2CCC(F)(F)CC2)c(N)c1C(=O)OCC(=O)c1ccccc1Cl.
What is the InChIKey of [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-ethylpyrazole-4-carboxylate?
The InChIKey is MYFUCPCHYNQHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF2N4O3/c1-2-16-18(20(30)31-13-17(29)14-5-3-4-6-15(14)22)19(25)28(26-16)12-11-27-9-7-21(23,24)8-10-27/h3-6H,2,7-13,25H2,1H3.
What are the key properties of [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-ethylpyrazole-4-carboxylate?
[2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-ethylpyrazole-4-carboxylate has a molecular weight of 454.91 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-ethylpyrazole-4-carboxylate is sourced from PubChem (CID 135370851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).