tert-butyl 3-[(2,4-difluorophenyl)methoxy]pyrazole-1-carboxylate

C15H16F2N2O3 — CID 164914690

IUPACtert-butyl 3-[(2,4-difluorophenyl)methoxy]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(OCc2ccc(F)cc2F)n1
InChIInChI=1S/C15H16F2N2O3/c1-15(2,3)22-14(20)19-7-6-13(18-19)21-9-10-4-5-11(16)8-12(10)17/h4-8H,9H2,1-3H3
InChIKeyCDBIFNLVCZSSQT-UHFFFAOYSA-N
MW310.30 g/mol
LogP3.52
Rot. Bonds3

About tert-butyl 3-[(2,4-difluorophenyl)methoxy]pyrazole-1-carboxylate

tert-butyl 3-[(2,4-difluorophenyl)methoxy]pyrazole-1-carboxylate (PubChem CID 164914690) has the molecular formula C15H16F2N2O3 and a molecular weight of 310.30 g/mol. Its IUPAC name is tert-butyl 3-[(2,4-difluorophenyl)methoxy]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2,4-difluorophenyl)methoxy]pyrazole-1-carboxylate
PubChem CID164914690
Molecular FormulaC15H16F2N2O3
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Nametert-butyl 3-[(2,4-difluorophenyl)methoxy]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(OCc2ccc(F)cc2F)n1
InChIInChI=1S/C15H16F2N2O3/c1-15(2,3)22-14(20)19-7-6-13(18-19)21-9-10-4-5-11(16)8-12(10)17/h4-8H,9H2,1-3H3
InChIKeyCDBIFNLVCZSSQT-UHFFFAOYSA-N
XLogP3.52
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2,4-difluorophenyl)methoxy]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2,4-difluorophenyl)methoxy]pyrazole-1-carboxylate (CID 164914690) is tert-butyl 3-[(2,4-difluorophenyl)methoxy]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2,4-difluorophenyl)methoxy]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2,4-difluorophenyl)methoxy]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1ccc(OCc2ccc(F)cc2F)n1.
What is the InChIKey of tert-butyl 3-[(2,4-difluorophenyl)methoxy]pyrazole-1-carboxylate?
The InChIKey is CDBIFNLVCZSSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O3/c1-15(2,3)22-14(20)19-7-6-13(18-19)21-9-10-4-5-11(16)8-12(10)17/h4-8H,9H2,1-3H3.
What are the key properties of tert-butyl 3-[(2,4-difluorophenyl)methoxy]pyrazole-1-carboxylate?
tert-butyl 3-[(2,4-difluorophenyl)methoxy]pyrazole-1-carboxylate has a molecular weight of 310.30 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2,4-difluorophenyl)methoxy]pyrazole-1-carboxylate is sourced from PubChem (CID 164914690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).