tert-butyl 3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate

C13H18F2N2O3 — CID 134393649

IUPACtert-butyl 3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(OCC2(C(F)F)CC2)n1
InChIInChI=1S/C13H18F2N2O3/c1-12(2,3)20-11(18)17-7-4-9(16-17)19-8-13(5-6-13)10(14)15/h4,7,10H,5-6,8H2,1-3H3
InChIKeyKWONDAHHKMDHKK-UHFFFAOYSA-N
MW288.29 g/mol
LogP3.09
Rot. Bonds4

About tert-butyl 3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate

tert-butyl 3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate (PubChem CID 134393649) has the molecular formula C13H18F2N2O3 and a molecular weight of 288.29 g/mol. Its IUPAC name is tert-butyl 3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate
PubChem CID134393649
Molecular FormulaC13H18F2N2O3
Molecular Weight288.29 g/mol
Exact Mass288.13
IUPAC Nametert-butyl 3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(OCC2(C(F)F)CC2)n1
InChIInChI=1S/C13H18F2N2O3/c1-12(2,3)20-11(18)17-7-4-9(16-17)19-8-13(5-6-13)10(14)15/h4,7,10H,5-6,8H2,1-3H3
InChIKeyKWONDAHHKMDHKK-UHFFFAOYSA-N
XLogP3.09
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate (CID 134393649) is tert-butyl 3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1ccc(OCC2(C(F)F)CC2)n1.
What is the InChIKey of tert-butyl 3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate?
The InChIKey is KWONDAHHKMDHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O3/c1-12(2,3)20-11(18)17-7-4-9(16-17)19-8-13(5-6-13)10(14)15/h4,7,10H,5-6,8H2,1-3H3.
What are the key properties of tert-butyl 3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate?
tert-butyl 3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate has a molecular weight of 288.29 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-(difluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate is sourced from PubChem (CID 134393649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).