3-[(1-methylpyrazol-4-yl)methyl]-8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid

C14H21F3N4O4S — CID 155836744

IUPAC3-[(1-methylpyrazol-4-yl)methyl]-8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC3CCC(C2)N3S(C)(=O)=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H20N4O2S.C2HF3O2/c1-14-6-10(5-13-14)7-15-8-11-3-4-12(9-15)16(11)19(2,17)18;3-2(4,5)1(6)7/h5-6,11-12H,3-4,7-9H2,1-2H3;(H,6,7)
InChIKeyBSMBVNWTLIPAOX-UHFFFAOYSA-N
MW398.41 g/mol
LogP0.66
Rot. Bonds3

About 3-[(1-methylpyrazol-4-yl)methyl]-8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid

3-[(1-methylpyrazol-4-yl)methyl]-8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid (PubChem CID 155836744) has the molecular formula C14H21F3N4O4S and a molecular weight of 398.41 g/mol. Its IUPAC name is 3-[(1-methylpyrazol-4-yl)methyl]-8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(1-methylpyrazol-4-yl)methyl]-8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid
PubChem CID155836744
Molecular FormulaC14H21F3N4O4S
Molecular Weight398.41 g/mol
Exact Mass398.12
IUPAC Name3-[(1-methylpyrazol-4-yl)methyl]-8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC3CCC(C2)N3S(C)(=O)=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H20N4O2S.C2HF3O2/c1-14-6-10(5-13-14)7-15-8-11-3-4-12(9-15)16(11)19(2,17)18;3-2(4,5)1(6)7/h5-6,11-12H,3-4,7-9H2,1-2H3;(H,6,7)
InChIKeyBSMBVNWTLIPAOX-UHFFFAOYSA-N
XLogP0.66
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrazol-4-yl)methyl]-8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(1-methylpyrazol-4-yl)methyl]-8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid (CID 155836744) is 3-[(1-methylpyrazol-4-yl)methyl]-8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(1-methylpyrazol-4-yl)methyl]-8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(1-methylpyrazol-4-yl)methyl]-8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid is Cn1cc(CN2CC3CCC(C2)N3S(C)(=O)=O)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(1-methylpyrazol-4-yl)methyl]-8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid?
The InChIKey is BSMBVNWTLIPAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S.C2HF3O2/c1-14-6-10(5-13-14)7-15-8-11-3-4-12(9-15)16(11)19(2,17)18;3-2(4,5)1(6)7/h5-6,11-12H,3-4,7-9H2,1-2H3;(H,6,7).
What are the key properties of 3-[(1-methylpyrazol-4-yl)methyl]-8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid?
3-[(1-methylpyrazol-4-yl)methyl]-8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid has a molecular weight of 398.41 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrazol-4-yl)methyl]-8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).