tert-butyl 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

C15H23F2N3O2 — CID 90162108

IUPACtert-butyl 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCC(C)n1nc(C(C)(F)F)c2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H23F2N3O2/c1-9(2)20-11-8-19(13(21)22-14(3,4)5)7-10(11)12(18-20)15(6,16)17/h9H,7-8H2,1-6H3
InChIKeyZCVUHPDKSCBROQ-UHFFFAOYSA-N
MW315.36 g/mol
LogP3.83
Rot. Bonds2

About tert-butyl 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

tert-butyl 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 90162108) has the molecular formula C15H23F2N3O2 and a molecular weight of 315.36 g/mol. Its IUPAC name is tert-butyl 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
PubChem CID90162108
Molecular FormulaC15H23F2N3O2
Molecular Weight315.36 g/mol
Exact Mass315.18
IUPAC Nametert-butyl 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCC(C)n1nc(C(C)(F)F)c2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H23F2N3O2/c1-9(2)20-11-8-19(13(21)22-14(3,4)5)7-10(11)12(18-20)15(6,16)17/h9H,7-8H2,1-6H3
InChIKeyZCVUHPDKSCBROQ-UHFFFAOYSA-N
XLogP3.83
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (CID 90162108) is tert-butyl 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is CC(C)n1nc(C(C)(F)F)c2c1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The InChIKey is ZCVUHPDKSCBROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N3O2/c1-9(2)20-11-8-19(13(21)22-14(3,4)5)7-10(11)12(18-20)15(6,16)17/h9H,7-8H2,1-6H3.
What are the key properties of tert-butyl 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
tert-butyl 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 315.36 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,1-difluoroethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 90162108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).