ethyl (2S)-3-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxy-2-methylpropanoate

C19H23Cl2N3O4 — CID 97307697

IUPACethyl (2S)-3-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxy-2-methylpropanoate
SMILESCCOC(=O)[C@@](C)(O)CNC(=O)Cc1c(C)nn(-c2ccc(Cl)cc2Cl)c1C
InChIInChI=1S/C19H23Cl2N3O4/c1-5-28-18(26)19(4,27)10-22-17(25)9-14-11(2)23-24(12(14)3)16-7-6-13(20)8-15(16)21/h6-8,27H,5,9-10H2,1-4H3,(H,22,25)/t19-/m0/s1
InChIKeyZFKRRRHTMJEXPU-IBGZPJMESA-N
MW428.32 g/mol
LogP2.77
Rot. Bonds7

About ethyl (2S)-3-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxy-2-methylpropanoate

ethyl (2S)-3-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxy-2-methylpropanoate (PubChem CID 97307697) has the molecular formula C19H23Cl2N3O4 and a molecular weight of 428.32 g/mol. Its IUPAC name is ethyl (2S)-3-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxy-2-methylpropanoate
PubChem CID97307697
Molecular FormulaC19H23Cl2N3O4
Molecular Weight428.32 g/mol
Exact Mass427.11
IUPAC Nameethyl (2S)-3-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxy-2-methylpropanoate
SMILESCCOC(=O)[C@@](C)(O)CNC(=O)Cc1c(C)nn(-c2ccc(Cl)cc2Cl)c1C
InChIInChI=1S/C19H23Cl2N3O4/c1-5-28-18(26)19(4,27)10-22-17(25)9-14-11(2)23-24(12(14)3)16-7-6-13(20)8-15(16)21/h6-8,27H,5,9-10H2,1-4H3,(H,22,25)/t19-/m0/s1
InChIKeyZFKRRRHTMJEXPU-IBGZPJMESA-N
XLogP2.77
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxy-2-methylpropanoate?
The IUPAC name of ethyl (2S)-3-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxy-2-methylpropanoate (CID 97307697) is ethyl (2S)-3-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for ethyl (2S)-3-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxy-2-methylpropanoate?
The canonical SMILES for ethyl (2S)-3-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxy-2-methylpropanoate is CCOC(=O)[C@@](C)(O)CNC(=O)Cc1c(C)nn(-c2ccc(Cl)cc2Cl)c1C.
What is the InChIKey of ethyl (2S)-3-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxy-2-methylpropanoate?
The InChIKey is ZFKRRRHTMJEXPU-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23Cl2N3O4/c1-5-28-18(26)19(4,27)10-22-17(25)9-14-11(2)23-24(12(14)3)16-7-6-13(20)8-15(16)21/h6-8,27H,5,9-10H2,1-4H3,(H,22,25)/t19-/m0/s1.
What are the key properties of ethyl (2S)-3-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxy-2-methylpropanoate?
ethyl (2S)-3-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxy-2-methylpropanoate has a molecular weight of 428.32 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[[2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 97307697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).