ethyl 3-[2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]butanoylamino]-1H-pyrazole-5-carboxylate

C18H20F2N4O5 — CID 10476650

IUPACethyl 3-[2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]butanoylamino]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)C(CC)NC(=O)C(O)c2cc(F)cc(F)c2)n[nH]1
InChIInChI=1S/C18H20F2N4O5/c1-3-12(16(26)22-14-8-13(23-24-14)18(28)29-4-2)21-17(27)15(25)9-5-10(19)7-11(20)6-9/h5-8,12,15,25H,3-4H2,1-2H3,(H,21,27)(H2,22,23,24,26)
InChIKeyXMKUWMBLLOYOCH-UHFFFAOYSA-N
MW410.38 g/mol
LogP1.43
Rot. Bonds8

About ethyl 3-[2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]butanoylamino]-1H-pyrazole-5-carboxylate

ethyl 3-[2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]butanoylamino]-1H-pyrazole-5-carboxylate (PubChem CID 10476650) has the molecular formula C18H20F2N4O5 and a molecular weight of 410.38 g/mol. Its IUPAC name is ethyl 3-[2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]butanoylamino]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]butanoylamino]-1H-pyrazole-5-carboxylate
PubChem CID10476650
Molecular FormulaC18H20F2N4O5
Molecular Weight410.38 g/mol
Exact Mass410.14
IUPAC Nameethyl 3-[2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]butanoylamino]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)C(CC)NC(=O)C(O)c2cc(F)cc(F)c2)n[nH]1
InChIInChI=1S/C18H20F2N4O5/c1-3-12(16(26)22-14-8-13(23-24-14)18(28)29-4-2)21-17(27)15(25)9-5-10(19)7-11(20)6-9/h5-8,12,15,25H,3-4H2,1-2H3,(H,21,27)(H2,22,23,24,26)
InChIKeyXMKUWMBLLOYOCH-UHFFFAOYSA-N
XLogP1.43
TPSA133.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]butanoylamino]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]butanoylamino]-1H-pyrazole-5-carboxylate (CID 10476650) is ethyl 3-[2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]butanoylamino]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]butanoylamino]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]butanoylamino]-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(NC(=O)C(CC)NC(=O)C(O)c2cc(F)cc(F)c2)n[nH]1.
What is the InChIKey of ethyl 3-[2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]butanoylamino]-1H-pyrazole-5-carboxylate?
The InChIKey is XMKUWMBLLOYOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O5/c1-3-12(16(26)22-14-8-13(23-24-14)18(28)29-4-2)21-17(27)15(25)9-5-10(19)7-11(20)6-9/h5-8,12,15,25H,3-4H2,1-2H3,(H,21,27)(H2,22,23,24,26).
What are the key properties of ethyl 3-[2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]butanoylamino]-1H-pyrazole-5-carboxylate?
ethyl 3-[2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]butanoylamino]-1H-pyrazole-5-carboxylate has a molecular weight of 410.38 g/mol, XLogP of 1.43, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]butanoylamino]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 10476650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).