5-(3,3-dimethylbutyl)-3-(phenylmethoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid

C22H30F3N3O3 — CID 154884432

IUPAC5-(3,3-dimethylbutyl)-3-(phenylmethoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)CCN1CCc2[nH]nc(COCc3ccccc3)c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N3O.C2HF3O2/c1-20(2,3)10-12-23-11-9-18-17(13-23)19(22-21-18)15-24-14-16-7-5-4-6-8-16;3-2(4,5)1(6)7/h4-8H,9-15H2,1-3H3,(H,21,22);(H,6,7)
InChIKeyVTZHNFHLBCAWKK-UHFFFAOYSA-N
MW441.49 g/mol
LogP4.55
Rot. Bonds6

About 5-(3,3-dimethylbutyl)-3-(phenylmethoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid

5-(3,3-dimethylbutyl)-3-(phenylmethoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 154884432) has the molecular formula C22H30F3N3O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 5-(3,3-dimethylbutyl)-3-(phenylmethoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(3,3-dimethylbutyl)-3-(phenylmethoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID154884432
Molecular FormulaC22H30F3N3O3
Molecular Weight441.49 g/mol
Exact Mass441.22
IUPAC Name5-(3,3-dimethylbutyl)-3-(phenylmethoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)CCN1CCc2[nH]nc(COCc3ccccc3)c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N3O.C2HF3O2/c1-20(2,3)10-12-23-11-9-18-17(13-23)19(22-21-18)15-24-14-16-7-5-4-6-8-16;3-2(4,5)1(6)7/h4-8H,9-15H2,1-3H3,(H,21,22);(H,6,7)
InChIKeyVTZHNFHLBCAWKK-UHFFFAOYSA-N
XLogP4.55
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbutyl)-3-(phenylmethoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(3,3-dimethylbutyl)-3-(phenylmethoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid (CID 154884432) is 5-(3,3-dimethylbutyl)-3-(phenylmethoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(3,3-dimethylbutyl)-3-(phenylmethoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(3,3-dimethylbutyl)-3-(phenylmethoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid is CC(C)(C)CCN1CCc2[nH]nc(COCc3ccccc3)c2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(3,3-dimethylbutyl)-3-(phenylmethoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is VTZHNFHLBCAWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O.C2HF3O2/c1-20(2,3)10-12-23-11-9-18-17(13-23)19(22-21-18)15-24-14-16-7-5-4-6-8-16;3-2(4,5)1(6)7/h4-8H,9-15H2,1-3H3,(H,21,22);(H,6,7).
What are the key properties of 5-(3,3-dimethylbutyl)-3-(phenylmethoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid?
5-(3,3-dimethylbutyl)-3-(phenylmethoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 441.49 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbutyl)-3-(phenylmethoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154884432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).