3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indazole;bis(2,2,2-trifluoroacetic acid)

C23H29F6N5O4 — CID 171321268

IUPAC3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(N2CCN(CCCc3n[nH]c4c3CCCC4)CC2)ccn1
InChIInChI=1S/C19H27N5.2C2HF3O2/c1-2-5-18-17(4-1)19(22-21-18)6-3-11-23-12-14-24(15-13-23)16-7-9-20-10-8-16;2*3-2(4,5)1(6)7/h7-10H,1-6,11-15H2,(H,21,22);2*(H,6,7)
InChIKeyZLJKWVFTUBSNLM-UHFFFAOYSA-N
MW553.50 g/mol
LogP3.70
Rot. Bonds5

About 3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indazole;bis(2,2,2-trifluoroacetic acid)

3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171321268) has the molecular formula C23H29F6N5O4 and a molecular weight of 553.50 g/mol. Its IUPAC name is 3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID171321268
Molecular FormulaC23H29F6N5O4
Molecular Weight553.50 g/mol
Exact Mass553.21
IUPAC Name3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(N2CCN(CCCc3n[nH]c4c3CCCC4)CC2)ccn1
InChIInChI=1S/C19H27N5.2C2HF3O2/c1-2-5-18-17(4-1)19(22-21-18)6-3-11-23-12-14-24(15-13-23)16-7-9-20-10-8-16;2*3-2(4,5)1(6)7/h7-10H,1-6,11-15H2,(H,21,22);2*(H,6,7)
InChIKeyZLJKWVFTUBSNLM-UHFFFAOYSA-N
XLogP3.70
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.50
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-fluorophenyl)-4-[3-(1H-pyrazol-4-yl)propyl]piperazine;bis(2,2,2-trifluoroacetic acid)
CID 154887844
[4-(3-methyl-4-pyridinyl)piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 154887424
1-[(2-phenyl-1H-imidazol-5-yl)methyl]-4-pyridin-4-ylpiperazine;bis(2,2,2-trifluoroacetic acid)
CID 154891600
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 50978554
3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydro-1H-indole
CID 21258053
4-[3-(azetidin-1-yl)propyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 10214596
3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
CID 171333962
2,2-dimethyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoic acid
CID 83858861
2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)acetic acid
CID 21258059
ethyl 5-(4-pyridin-4-ylpiperazin-1-yl)pentanoate
CID 21462657
2-[4-[3-(2-fluorophenyl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154886082
2-fluoro-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-4-[3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 166401604

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indazole;bis(2,2,2-trifluoroacetic acid) (CID 171321268) is 3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indazole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(N2CCN(CCCc3n[nH]c4c3CCCC4)CC2)ccn1.
What is the InChIKey of 3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZLJKWVFTUBSNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5.2C2HF3O2/c1-2-5-18-17(4-1)19(22-21-18)6-3-11-23-12-14-24(15-13-23)16-7-9-20-10-8-16;2*3-2(4,5)1(6)7/h7-10H,1-6,11-15H2,(H,21,22);2*(H,6,7).
What are the key properties of 3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indazole;bis(2,2,2-trifluoroacetic acid)?
3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 553.50 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-indazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171321268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).