trans-tert-butyl (1S,2S)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylate

C14H20F2N2O2 — CID 140921395

IUPACtrans-tert-butyl (1S,2S)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylate
SMILESCC1[C@H](C(=O)OC(C)(C)C)[C@H]1c1cnn(CC(F)F)c1
InChIInChI=1S/C14H20F2N2O2/c1-8-11(12(8)13(19)20-14(2,3)4)9-5-17-18(6-9)7-10(15)16/h5-6,8,10-12H,7H2,1-4H3/t8?,11-,12+/m1/s1
InChIKeyGBDGKBBZUXLJGY-HXBSPLPWSA-N
MW286.32 g/mol
LogP2.84
Rot. Bonds4

About trans-tert-butyl (1S,2S)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylate

trans-tert-butyl (1S,2S)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylate (PubChem CID 140921395) has the molecular formula C14H20F2N2O2 and a molecular weight of 286.32 g/mol. Its IUPAC name is trans-tert-butyl (1S,2S)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1S,2S)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylate
PubChem CID140921395
Molecular FormulaC14H20F2N2O2
Molecular Weight286.32 g/mol
Exact Mass286.15
IUPAC Nametrans-tert-butyl (1S,2S)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylate
SMILESCC1[C@H](C(=O)OC(C)(C)C)[C@H]1c1cnn(CC(F)F)c1
InChIInChI=1S/C14H20F2N2O2/c1-8-11(12(8)13(19)20-14(2,3)4)9-5-17-18(6-9)7-10(15)16/h5-6,8,10-12H,7H2,1-4H3/t8?,11-,12+/m1/s1
InChIKeyGBDGKBBZUXLJGY-HXBSPLPWSA-N
XLogP2.84
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1S,2S)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1S,2S)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylate (CID 140921395) is trans-tert-butyl (1S,2S)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1S,2S)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1S,2S)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylate is CC1[C@H](C(=O)OC(C)(C)C)[C@H]1c1cnn(CC(F)F)c1.
What is the InChIKey of trans-tert-butyl (1S,2S)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylate?
The InChIKey is GBDGKBBZUXLJGY-HXBSPLPWSA-N. The full InChI is InChI=1S/C14H20F2N2O2/c1-8-11(12(8)13(19)20-14(2,3)4)9-5-17-18(6-9)7-10(15)16/h5-6,8,10-12H,7H2,1-4H3/t8?,11-,12+/m1/s1.
What are the key properties of trans-tert-butyl (1S,2S)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylate?
trans-tert-butyl (1S,2S)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylate has a molecular weight of 286.32 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1S,2S)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 140921395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).