tert-butyl N-[(1R)-1-[1-(difluoromethyl)pyrazol-3-yl]propyl]carbamate

C12H19F2N3O2 — CID 166163819

IUPACtert-butyl N-[(1R)-1-[1-(difluoromethyl)pyrazol-3-yl]propyl]carbamate
SMILESCC[C@@H](NC(=O)OC(C)(C)C)c1ccn(C(F)F)n1
InChIInChI=1S/C12H19F2N3O2/c1-5-8(15-11(18)19-12(2,3)4)9-6-7-17(16-9)10(13)14/h6-8,10H,5H2,1-4H3,(H,15,18)/t8-/m1/s1
InChIKeyKSANTBQBXSKJFZ-MRVPVSSYSA-N
MW275.30 g/mol
LogP3.25
Rot. Bonds4

About tert-butyl N-[(1R)-1-[1-(difluoromethyl)pyrazol-3-yl]propyl]carbamate

tert-butyl N-[(1R)-1-[1-(difluoromethyl)pyrazol-3-yl]propyl]carbamate (PubChem CID 166163819) has the molecular formula C12H19F2N3O2 and a molecular weight of 275.30 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[1-(difluoromethyl)pyrazol-3-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[1-(difluoromethyl)pyrazol-3-yl]propyl]carbamate
PubChem CID166163819
Molecular FormulaC12H19F2N3O2
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Nametert-butyl N-[(1R)-1-[1-(difluoromethyl)pyrazol-3-yl]propyl]carbamate
SMILESCC[C@@H](NC(=O)OC(C)(C)C)c1ccn(C(F)F)n1
InChIInChI=1S/C12H19F2N3O2/c1-5-8(15-11(18)19-12(2,3)4)9-6-7-17(16-9)10(13)14/h6-8,10H,5H2,1-4H3,(H,15,18)/t8-/m1/s1
InChIKeyKSANTBQBXSKJFZ-MRVPVSSYSA-N
XLogP3.25
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[1-(difluoromethyl)pyrazol-3-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[1-(difluoromethyl)pyrazol-3-yl]propyl]carbamate (CID 166163819) is tert-butyl N-[(1R)-1-[1-(difluoromethyl)pyrazol-3-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[1-(difluoromethyl)pyrazol-3-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[1-(difluoromethyl)pyrazol-3-yl]propyl]carbamate is CC[C@@H](NC(=O)OC(C)(C)C)c1ccn(C(F)F)n1.
What is the InChIKey of tert-butyl N-[(1R)-1-[1-(difluoromethyl)pyrazol-3-yl]propyl]carbamate?
The InChIKey is KSANTBQBXSKJFZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H19F2N3O2/c1-5-8(15-11(18)19-12(2,3)4)9-6-7-17(16-9)10(13)14/h6-8,10H,5H2,1-4H3,(H,15,18)/t8-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[1-(difluoromethyl)pyrazol-3-yl]propyl]carbamate?
tert-butyl N-[(1R)-1-[1-(difluoromethyl)pyrazol-3-yl]propyl]carbamate has a molecular weight of 275.30 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[1-(difluoromethyl)pyrazol-3-yl]propyl]carbamate is sourced from PubChem (CID 166163819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).