5-[(5-methylfuran-2-yl)methyl]-3-(2-phenylethenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid

C22H22F3N3O3 — CID 171149543

IUPAC5-[(5-methylfuran-2-yl)methyl]-3-(2-phenylethenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCc3[nH]nc(C=Cc4ccccc4)c3C2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N3O.C2HF3O2/c1-15-7-9-17(24-15)13-23-12-11-20-18(14-23)19(21-22-20)10-8-16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-10H,11-14H2,1H3,(H,21,22);(H,6,7)
InChIKeyZDCDNUUXTDGBDN-UHFFFAOYSA-N
MW433.43 g/mol
LogP4.67
Rot. Bonds4

About 5-[(5-methylfuran-2-yl)methyl]-3-(2-phenylethenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid

5-[(5-methylfuran-2-yl)methyl]-3-(2-phenylethenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 171149543) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is 5-[(5-methylfuran-2-yl)methyl]-3-(2-phenylethenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[(5-methylfuran-2-yl)methyl]-3-(2-phenylethenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID171149543
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name5-[(5-methylfuran-2-yl)methyl]-3-(2-phenylethenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCc3[nH]nc(C=Cc4ccccc4)c3C2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N3O.C2HF3O2/c1-15-7-9-17(24-15)13-23-12-11-20-18(14-23)19(21-22-20)10-8-16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-10H,11-14H2,1H3,(H,21,22);(H,6,7)
InChIKeyZDCDNUUXTDGBDN-UHFFFAOYSA-N
XLogP4.67
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-methylfuran-2-yl)methyl]-3-(2-phenylethenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[(5-methylfuran-2-yl)methyl]-3-(2-phenylethenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid (CID 171149543) is 5-[(5-methylfuran-2-yl)methyl]-3-(2-phenylethenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[(5-methylfuran-2-yl)methyl]-3-(2-phenylethenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[(5-methylfuran-2-yl)methyl]-3-(2-phenylethenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCc3[nH]nc(C=Cc4ccccc4)c3C2)o1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[(5-methylfuran-2-yl)methyl]-3-(2-phenylethenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is ZDCDNUUXTDGBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O.C2HF3O2/c1-15-7-9-17(24-15)13-23-12-11-20-18(14-23)19(21-22-20)10-8-16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-10H,11-14H2,1H3,(H,21,22);(H,6,7).
What are the key properties of 5-[(5-methylfuran-2-yl)methyl]-3-(2-phenylethenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid?
5-[(5-methylfuran-2-yl)methyl]-3-(2-phenylethenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 433.43 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methylfuran-2-yl)methyl]-3-(2-phenylethenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171149543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).