ethyl 5-acetyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate

C15H23N3O5 — CID 171616214

IUPACethyl 5-acetyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)=O)n(CCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C15H23N3O5/c1-6-22-13(20)11-9-12(10(2)19)18(17-11)8-7-16-14(21)23-15(3,4)5/h9H,6-8H2,1-5H3,(H,16,21)
InChIKeyCDPZFYODUYIGPS-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.79
Rot. Bonds6

About ethyl 5-acetyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate

ethyl 5-acetyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate (PubChem CID 171616214) has the molecular formula C15H23N3O5 and a molecular weight of 325.37 g/mol. Its IUPAC name is ethyl 5-acetyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate
PubChem CID171616214
Molecular FormulaC15H23N3O5
Molecular Weight325.37 g/mol
Exact Mass325.16
IUPAC Nameethyl 5-acetyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)=O)n(CCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C15H23N3O5/c1-6-22-13(20)11-9-12(10(2)19)18(17-11)8-7-16-14(21)23-15(3,4)5/h9H,6-8H2,1-5H3,(H,16,21)
InChIKeyCDPZFYODUYIGPS-UHFFFAOYSA-N
XLogP1.79
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate (CID 171616214) is ethyl 5-acetyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(C(C)=O)n(CCNC(=O)OC(C)(C)C)n1.
What is the InChIKey of ethyl 5-acetyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate?
The InChIKey is CDPZFYODUYIGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5/c1-6-22-13(20)11-9-12(10(2)19)18(17-11)8-7-16-14(21)23-15(3,4)5/h9H,6-8H2,1-5H3,(H,16,21).
What are the key properties of ethyl 5-acetyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate?
ethyl 5-acetyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate has a molecular weight of 325.37 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylate is sourced from PubChem (CID 171616214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).