tert-butyl 3-[1,1-difluoro-4-(methylsulfonyloxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

C18H27F2N3O5S — CID 155359353

IUPACtert-butyl 3-[1,1-difluoro-4-(methylsulfonyloxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESC=C(CCC(F)(F)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)CC2)COS(C)(=O)=O
InChIInChI=1S/C18H27F2N3O5S/c1-12(11-27-29(5,25)26)6-8-18(19,20)15-13-10-23(9-7-14(13)21-22-15)16(24)28-17(2,3)4/h1,6-11H2,2-5H3,(H,21,22)
InChIKeyBKNNSRRDQRXMDE-UHFFFAOYSA-N
MW435.49 g/mol
LogP3.11
Rot. Bonds7

About tert-butyl 3-[1,1-difluoro-4-(methylsulfonyloxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 3-[1,1-difluoro-4-(methylsulfonyloxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 155359353) has the molecular formula C18H27F2N3O5S and a molecular weight of 435.49 g/mol. Its IUPAC name is tert-butyl 3-[1,1-difluoro-4-(methylsulfonyloxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1,1-difluoro-4-(methylsulfonyloxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID155359353
Molecular FormulaC18H27F2N3O5S
Molecular Weight435.49 g/mol
Exact Mass435.16
IUPAC Nametert-butyl 3-[1,1-difluoro-4-(methylsulfonyloxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESC=C(CCC(F)(F)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)CC2)COS(C)(=O)=O
InChIInChI=1S/C18H27F2N3O5S/c1-12(11-27-29(5,25)26)6-8-18(19,20)15-13-10-23(9-7-14(13)21-22-15)16(24)28-17(2,3)4/h1,6-11H2,2-5H3,(H,21,22)
InChIKeyBKNNSRRDQRXMDE-UHFFFAOYSA-N
XLogP3.11
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1,1-difluoro-4-(methylsulfonyloxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-[1,1-difluoro-4-(methylsulfonyloxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 155359353) is tert-butyl 3-[1,1-difluoro-4-(methylsulfonyloxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[1,1-difluoro-4-(methylsulfonyloxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-[1,1-difluoro-4-(methylsulfonyloxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is C=C(CCC(F)(F)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)CC2)COS(C)(=O)=O.
What is the InChIKey of tert-butyl 3-[1,1-difluoro-4-(methylsulfonyloxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is BKNNSRRDQRXMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3O5S/c1-12(11-27-29(5,25)26)6-8-18(19,20)15-13-10-23(9-7-14(13)21-22-15)16(24)28-17(2,3)4/h1,6-11H2,2-5H3,(H,21,22).
What are the key properties of tert-butyl 3-[1,1-difluoro-4-(methylsulfonyloxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-[1,1-difluoro-4-(methylsulfonyloxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 435.49 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1,1-difluoro-4-(methylsulfonyloxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 155359353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).