ethyl (2R)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[(2R,4R)-2-ethyloxane-4-carbonyl]amino]acetate

C23H31N3O4 — CID 100680123

IUPACethyl (2R)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[(2R,4R)-2-ethyloxane-4-carbonyl]amino]acetate
SMILESCCOC(=O)[C@H](NC(=O)[C@@H]1CCO[C@H](CC)C1)c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C23H31N3O4/c1-5-19-14-17(12-13-30-19)22(27)24-21(23(28)29-6-2)20-15(3)25-26(16(20)4)18-10-8-7-9-11-18/h7-11,17,19,21H,5-6,12-14H2,1-4H3,(H,24,27)/t17-,19-,21-/m1/s1
InChIKeyFRMMSKZMGREQRP-YFVAEKQCSA-N
MW413.52 g/mol
LogP3.41
Rot. Bonds7

About ethyl (2R)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[(2R,4R)-2-ethyloxane-4-carbonyl]amino]acetate

ethyl (2R)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[(2R,4R)-2-ethyloxane-4-carbonyl]amino]acetate (PubChem CID 100680123) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is ethyl (2R)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[(2R,4R)-2-ethyloxane-4-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl (2R)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[(2R,4R)-2-ethyloxane-4-carbonyl]amino]acetate
PubChem CID100680123
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Nameethyl (2R)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[(2R,4R)-2-ethyloxane-4-carbonyl]amino]acetate
SMILESCCOC(=O)[C@H](NC(=O)[C@@H]1CCO[C@H](CC)C1)c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C23H31N3O4/c1-5-19-14-17(12-13-30-19)22(27)24-21(23(28)29-6-2)20-15(3)25-26(16(20)4)18-10-8-7-9-11-18/h7-11,17,19,21H,5-6,12-14H2,1-4H3,(H,24,27)/t17-,19-,21-/m1/s1
InChIKeyFRMMSKZMGREQRP-YFVAEKQCSA-N
XLogP3.41
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (2R)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[(2R,4R)-2-ethyloxane-4-carbonyl]amino]acetate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[(2R,4R)-2-ethyloxane-4-carbonyl]amino]acetate?
The IUPAC name of ethyl (2R)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[(2R,4R)-2-ethyloxane-4-carbonyl]amino]acetate (CID 100680123) is ethyl (2R)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[(2R,4R)-2-ethyloxane-4-carbonyl]amino]acetate.
What is the SMILES notation for ethyl (2R)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[(2R,4R)-2-ethyloxane-4-carbonyl]amino]acetate?
The canonical SMILES for ethyl (2R)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[(2R,4R)-2-ethyloxane-4-carbonyl]amino]acetate is CCOC(=O)[C@H](NC(=O)[C@@H]1CCO[C@H](CC)C1)c1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of ethyl (2R)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[(2R,4R)-2-ethyloxane-4-carbonyl]amino]acetate?
The InChIKey is FRMMSKZMGREQRP-YFVAEKQCSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-5-19-14-17(12-13-30-19)22(27)24-21(23(28)29-6-2)20-15(3)25-26(16(20)4)18-10-8-7-9-11-18/h7-11,17,19,21H,5-6,12-14H2,1-4H3,(H,24,27)/t17-,19-,21-/m1/s1.
What are the key properties of ethyl (2R)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[(2R,4R)-2-ethyloxane-4-carbonyl]amino]acetate?
ethyl (2R)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[(2R,4R)-2-ethyloxane-4-carbonyl]amino]acetate has a molecular weight of 413.52 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[(2R,4R)-2-ethyloxane-4-carbonyl]amino]acetate is sourced from PubChem (CID 100680123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).