ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate

C23H23ClFN3O3 — CID 42945755

IUPACethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
SMILESCCOC(=O)C(NC(=O)Cc1ccc(Cl)cc1)c1c(C)nn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C23H23ClFN3O3/c1-4-31-23(30)22(26-20(29)13-16-5-7-17(24)8-6-16)21-14(2)27-28(15(21)3)19-11-9-18(25)10-12-19/h5-12,22H,4,13H2,1-3H3,(H,26,29)
InChIKeyYBTLDASBCHUQGP-UHFFFAOYSA-N
MW443.91 g/mol
LogP4.24
Rot. Bonds7

About ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate

ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate (PubChem CID 42945755) has the molecular formula C23H23ClFN3O3 and a molecular weight of 443.91 g/mol. Its IUPAC name is ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
PubChem CID42945755
Molecular FormulaC23H23ClFN3O3
Molecular Weight443.91 g/mol
Exact Mass443.14
IUPAC Nameethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
SMILESCCOC(=O)C(NC(=O)Cc1ccc(Cl)cc1)c1c(C)nn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C23H23ClFN3O3/c1-4-31-23(30)22(26-20(29)13-16-5-7-17(24)8-6-16)21-14(2)27-28(15(21)3)19-11-9-18(25)10-12-19/h5-12,22H,4,13H2,1-3H3,(H,26,29)
InChIKeyYBTLDASBCHUQGP-UHFFFAOYSA-N
XLogP4.24
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2R)-2-[(4-cyanobenzoyl)amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 25486704
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(4-fluorophenyl)acetamide
CID 38199854
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[1-(2,4-difluorophenyl)ethyl]acetamide
CID 55736862
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenoxy)ethyl]acetamide
CID 55760355
2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
CID 119225106
3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoic acid
CID 119220770
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-hydroxypropan-2-yl)acetamide
CID 78884101
2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]butanoic acid
CID 119224154
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-hydroxypropan-2-yl)acetamide
CID 78884902
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[1-(2,6-difluorophenyl)propan-2-yl]acetamide
CID 55877559
ethyl 2-[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]propanoate
CID 62085800
N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 55756579

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate?
The IUPAC name of ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate (CID 42945755) is ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate is CCOC(=O)C(NC(=O)Cc1ccc(Cl)cc1)c1c(C)nn(-c2ccc(F)cc2)c1C.
What is the InChIKey of ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate?
The InChIKey is YBTLDASBCHUQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O3/c1-4-31-23(30)22(26-20(29)13-16-5-7-17(24)8-6-16)21-14(2)27-28(15(21)3)19-11-9-18(25)10-12-19/h5-12,22H,4,13H2,1-3H3,(H,26,29).
What are the key properties of ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate?
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate has a molecular weight of 443.91 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate is sourced from PubChem (CID 42945755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).