tert-butyl N-[(S)-cyclopropyl-[1-(difluoromethyl)pyrazol-3-yl]methyl]carbamate

C13H19F2N3O2 — CID 166163861

IUPACtert-butyl N-[(S)-cyclopropyl-[1-(difluoromethyl)pyrazol-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1ccn(C(F)F)n1)C1CC1
InChIInChI=1S/C13H19F2N3O2/c1-13(2,3)20-12(19)16-10(8-4-5-8)9-6-7-18(17-9)11(14)15/h6-8,10-11H,4-5H2,1-3H3,(H,16,19)/t10-/m0/s1
InChIKeyOMHLXXIVZDDWSB-JTQLQIEISA-N
MW287.31 g/mol
LogP3.25
Rot. Bonds4

About tert-butyl N-[(S)-cyclopropyl-[1-(difluoromethyl)pyrazol-3-yl]methyl]carbamate

tert-butyl N-[(S)-cyclopropyl-[1-(difluoromethyl)pyrazol-3-yl]methyl]carbamate (PubChem CID 166163861) has the molecular formula C13H19F2N3O2 and a molecular weight of 287.31 g/mol. Its IUPAC name is tert-butyl N-[(S)-cyclopropyl-[1-(difluoromethyl)pyrazol-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(S)-cyclopropyl-[1-(difluoromethyl)pyrazol-3-yl]methyl]carbamate
PubChem CID166163861
Molecular FormulaC13H19F2N3O2
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Nametert-butyl N-[(S)-cyclopropyl-[1-(difluoromethyl)pyrazol-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1ccn(C(F)F)n1)C1CC1
InChIInChI=1S/C13H19F2N3O2/c1-13(2,3)20-12(19)16-10(8-4-5-8)9-6-7-18(17-9)11(14)15/h6-8,10-11H,4-5H2,1-3H3,(H,16,19)/t10-/m0/s1
InChIKeyOMHLXXIVZDDWSB-JTQLQIEISA-N
XLogP3.25
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
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-[(S)-cyclopropyl-[1-(difluoromethyl)pyrazol-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(S)-cyclopropyl-[1-(difluoromethyl)pyrazol-3-yl]methyl]carbamate (CID 166163861) is tert-butyl N-[(S)-cyclopropyl-[1-(difluoromethyl)pyrazol-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(S)-cyclopropyl-[1-(difluoromethyl)pyrazol-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(S)-cyclopropyl-[1-(difluoromethyl)pyrazol-3-yl]methyl]carbamate is CC(C)(C)OC(=O)N[C@H](c1ccn(C(F)F)n1)C1CC1.
What is the InChIKey of tert-butyl N-[(S)-cyclopropyl-[1-(difluoromethyl)pyrazol-3-yl]methyl]carbamate?
The InChIKey is OMHLXXIVZDDWSB-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19F2N3O2/c1-13(2,3)20-12(19)16-10(8-4-5-8)9-6-7-18(17-9)11(14)15/h6-8,10-11H,4-5H2,1-3H3,(H,16,19)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(S)-cyclopropyl-[1-(difluoromethyl)pyrazol-3-yl]methyl]carbamate?
tert-butyl N-[(S)-cyclopropyl-[1-(difluoromethyl)pyrazol-3-yl]methyl]carbamate has a molecular weight of 287.31 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-[(S)-cyclopropyl-[1-(difluoromethyl)pyrazol-3-yl]methyl]carbamate is sourced from PubChem (CID 166163861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).