ethyl (2S)-2-(2,3-dimethylphenyl)-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetate

C19H25N3O3 — CID 125142271

IUPACethyl (2S)-2-(2,3-dimethylphenyl)-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetate
SMILESCCOC(=O)[C@@H](NC(=O)c1c(C)nn(C)c1C)c1cccc(C)c1C
InChIInChI=1S/C19H25N3O3/c1-7-25-19(24)17(15-10-8-9-11(2)12(15)3)20-18(23)16-13(4)21-22(6)14(16)5/h8-10,17H,7H2,1-6H3,(H,20,23)/t17-/m0/s1
InChIKeyUOFOZQVZJIWLMP-KRWDZBQOSA-N
MW343.43 g/mol
LogP2.69
Rot. Bonds5

About ethyl (2S)-2-(2,3-dimethylphenyl)-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetate

ethyl (2S)-2-(2,3-dimethylphenyl)-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetate (PubChem CID 125142271) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is ethyl (2S)-2-(2,3-dimethylphenyl)-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-(2,3-dimethylphenyl)-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetate
PubChem CID125142271
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Nameethyl (2S)-2-(2,3-dimethylphenyl)-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetate
SMILESCCOC(=O)[C@@H](NC(=O)c1c(C)nn(C)c1C)c1cccc(C)c1C
InChIInChI=1S/C19H25N3O3/c1-7-25-19(24)17(15-10-8-9-11(2)12(15)3)20-18(23)16-13(4)21-22(6)14(16)5/h8-10,17H,7H2,1-6H3,(H,20,23)/t17-/m0/s1
InChIKeyUOFOZQVZJIWLMP-KRWDZBQOSA-N
XLogP2.69
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(2,3-dimethylphenyl)-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetate?
The IUPAC name of ethyl (2S)-2-(2,3-dimethylphenyl)-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetate (CID 125142271) is ethyl (2S)-2-(2,3-dimethylphenyl)-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetate.
What is the SMILES notation for ethyl (2S)-2-(2,3-dimethylphenyl)-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetate?
The canonical SMILES for ethyl (2S)-2-(2,3-dimethylphenyl)-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetate is CCOC(=O)[C@@H](NC(=O)c1c(C)nn(C)c1C)c1cccc(C)c1C.
What is the InChIKey of ethyl (2S)-2-(2,3-dimethylphenyl)-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetate?
The InChIKey is UOFOZQVZJIWLMP-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-7-25-19(24)17(15-10-8-9-11(2)12(15)3)20-18(23)16-13(4)21-22(6)14(16)5/h8-10,17H,7H2,1-6H3,(H,20,23)/t17-/m0/s1.
What are the key properties of ethyl (2S)-2-(2,3-dimethylphenyl)-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetate?
ethyl (2S)-2-(2,3-dimethylphenyl)-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetate has a molecular weight of 343.43 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(2,3-dimethylphenyl)-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetate is sourced from PubChem (CID 125142271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).