tert-butyl N-[1-(3,3-difluoropropyl)pyrazol-4-yl]carbamate

C11H17F2N3O2 — CID 176710907

IUPACtert-butyl N-[1-(3,3-difluoropropyl)pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnn(CCC(F)F)c1
InChIInChI=1S/C11H17F2N3O2/c1-11(2,3)18-10(17)15-8-6-14-16(7-8)5-4-9(12)13/h6-7,9H,4-5H2,1-3H3,(H,15,17)
InChIKeyIEFCBRQXKKIGFG-UHFFFAOYSA-N
MW261.27 g/mol
LogP2.89
Rot. Bonds4

About tert-butyl N-[1-(3,3-difluoropropyl)pyrazol-4-yl]carbamate

tert-butyl N-[1-(3,3-difluoropropyl)pyrazol-4-yl]carbamate (PubChem CID 176710907) has the molecular formula C11H17F2N3O2 and a molecular weight of 261.27 g/mol. Its IUPAC name is tert-butyl N-[1-(3,3-difluoropropyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3,3-difluoropropyl)pyrazol-4-yl]carbamate
PubChem CID176710907
Molecular FormulaC11H17F2N3O2
Molecular Weight261.27 g/mol
Exact Mass261.13
IUPAC Nametert-butyl N-[1-(3,3-difluoropropyl)pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnn(CCC(F)F)c1
InChIInChI=1S/C11H17F2N3O2/c1-11(2,3)18-10(17)15-8-6-14-16(7-8)5-4-9(12)13/h6-7,9H,4-5H2,1-3H3,(H,15,17)
InChIKeyIEFCBRQXKKIGFG-UHFFFAOYSA-N
XLogP2.89
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3,3-difluoropropyl)pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3,3-difluoropropyl)pyrazol-4-yl]carbamate (CID 176710907) is tert-butyl N-[1-(3,3-difluoropropyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3,3-difluoropropyl)pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3,3-difluoropropyl)pyrazol-4-yl]carbamate is CC(C)(C)OC(=O)Nc1cnn(CCC(F)F)c1.
What is the InChIKey of tert-butyl N-[1-(3,3-difluoropropyl)pyrazol-4-yl]carbamate?
The InChIKey is IEFCBRQXKKIGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3O2/c1-11(2,3)18-10(17)15-8-6-14-16(7-8)5-4-9(12)13/h6-7,9H,4-5H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-[1-(3,3-difluoropropyl)pyrazol-4-yl]carbamate?
tert-butyl N-[1-(3,3-difluoropropyl)pyrazol-4-yl]carbamate has a molecular weight of 261.27 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3,3-difluoropropyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 176710907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).