tert-butyl 4-(difluoromethyl)pyrazole-1-carboxylate

C9H12F2N2O2 — CID 133080778

IUPACtert-butyl 4-(difluoromethyl)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(F)F)cn1
InChIInChI=1S/C9H12F2N2O2/c1-9(2,3)15-8(14)13-5-6(4-12-13)7(10)11/h4-5,7H,1-3H3
InChIKeyDZVJRCYRTLBXER-UHFFFAOYSA-N
MW218.20 g/mol
LogP2.60
Rot. Bonds1

About tert-butyl 4-(difluoromethyl)pyrazole-1-carboxylate

tert-butyl 4-(difluoromethyl)pyrazole-1-carboxylate (PubChem CID 133080778) has the molecular formula C9H12F2N2O2 and a molecular weight of 218.20 g/mol. Its IUPAC name is tert-butyl 4-(difluoromethyl)pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(difluoromethyl)pyrazole-1-carboxylate
PubChem CID133080778
Molecular FormulaC9H12F2N2O2
Molecular Weight218.20 g/mol
Exact Mass218.09
IUPAC Nametert-butyl 4-(difluoromethyl)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(F)F)cn1
InChIInChI=1S/C9H12F2N2O2/c1-9(2,3)15-8(14)13-5-6(4-12-13)7(10)11/h4-5,7H,1-3H3
InChIKeyDZVJRCYRTLBXER-UHFFFAOYSA-N
XLogP2.60
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(difluoromethyl)pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(difluoromethyl)pyrazole-1-carboxylate (CID 133080778) is tert-butyl 4-(difluoromethyl)pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(difluoromethyl)pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(difluoromethyl)pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(C(F)F)cn1.
What is the InChIKey of tert-butyl 4-(difluoromethyl)pyrazole-1-carboxylate?
The InChIKey is DZVJRCYRTLBXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O2/c1-9(2,3)15-8(14)13-5-6(4-12-13)7(10)11/h4-5,7H,1-3H3.
What are the key properties of tert-butyl 4-(difluoromethyl)pyrazole-1-carboxylate?
tert-butyl 4-(difluoromethyl)pyrazole-1-carboxylate has a molecular weight of 218.20 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(difluoromethyl)pyrazole-1-carboxylate is sourced from PubChem (CID 133080778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).