tert-butyl 2-[(2,6-difluorophenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate

C17H19F2N3O4 — CID 137463245

IUPACtert-butyl 2-[(2,6-difluorophenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate
SMILESCC(C)(C)OC(=O)C(Cn1cccn1)OC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C17H19F2N3O4/c1-17(2,3)26-15(23)13(10-22-9-5-8-20-22)25-16(24)21-14-11(18)6-4-7-12(14)19/h4-9,13H,10H2,1-3H3,(H,21,24)
InChIKeyLBMBSPCSZKGJGU-UHFFFAOYSA-N
MW367.35 g/mol
LogP3.12
Rot. Bonds5

About tert-butyl 2-[(2,6-difluorophenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate

tert-butyl 2-[(2,6-difluorophenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate (PubChem CID 137463245) has the molecular formula C17H19F2N3O4 and a molecular weight of 367.35 g/mol. Its IUPAC name is tert-butyl 2-[(2,6-difluorophenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[(2,6-difluorophenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate
PubChem CID137463245
Molecular FormulaC17H19F2N3O4
Molecular Weight367.35 g/mol
Exact Mass367.13
IUPAC Nametert-butyl 2-[(2,6-difluorophenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate
SMILESCC(C)(C)OC(=O)C(Cn1cccn1)OC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C17H19F2N3O4/c1-17(2,3)26-15(23)13(10-22-9-5-8-20-22)25-16(24)21-14-11(18)6-4-7-12(14)19/h4-9,13H,10H2,1-3H3,(H,21,24)
InChIKeyLBMBSPCSZKGJGU-UHFFFAOYSA-N
XLogP3.12
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2,6-difluorophenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate?
The IUPAC name of tert-butyl 2-[(2,6-difluorophenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate (CID 137463245) is tert-butyl 2-[(2,6-difluorophenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate.
What is the SMILES notation for tert-butyl 2-[(2,6-difluorophenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate?
The canonical SMILES for tert-butyl 2-[(2,6-difluorophenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate is CC(C)(C)OC(=O)C(Cn1cccn1)OC(=O)Nc1c(F)cccc1F.
What is the InChIKey of tert-butyl 2-[(2,6-difluorophenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate?
The InChIKey is LBMBSPCSZKGJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O4/c1-17(2,3)26-15(23)13(10-22-9-5-8-20-22)25-16(24)21-14-11(18)6-4-7-12(14)19/h4-9,13H,10H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl 2-[(2,6-difluorophenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate?
tert-butyl 2-[(2,6-difluorophenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate has a molecular weight of 367.35 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2,6-difluorophenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate is sourced from PubChem (CID 137463245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).