[6-[(4-methoxyphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)

C24H29F6N5O6 — CID 155847343

IUPAC[6-[(4-methoxyphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(CN2CCc3c(C(=O)N4CCN(C)CC4)n[nH]c3C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N5O2.2C2HF3O2/c1-23-9-11-25(12-10-23)20(26)19-17-7-8-24(14-18(17)21-22-19)13-15-3-5-16(27-2)6-4-15;2*3-2(4,5)1(6)7/h3-6H,7-14H2,1-2H3,(H,21,22);2*(H,6,7)
InChIKeyGGOHBCFMIPNJMI-UHFFFAOYSA-N
MW597.51 g/mol
LogP2.63
Rot. Bonds4

About [6-[(4-methoxyphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)

[6-[(4-methoxyphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155847343) has the molecular formula C24H29F6N5O6 and a molecular weight of 597.51 g/mol. Its IUPAC name is [6-[(4-methoxyphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[6-[(4-methoxyphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155847343
Molecular FormulaC24H29F6N5O6
Molecular Weight597.51 g/mol
Exact Mass597.20
IUPAC Name[6-[(4-methoxyphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(CN2CCc3c(C(=O)N4CCN(C)CC4)n[nH]c3C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N5O2.2C2HF3O2/c1-23-9-11-25(12-10-23)20(26)19-17-7-8-24(14-18(17)21-22-19)13-15-3-5-16(27-2)6-4-15;2*3-2(4,5)1(6)7/h3-6H,7-14H2,1-2H3,(H,21,22);2*(H,6,7)
InChIKeyGGOHBCFMIPNJMI-UHFFFAOYSA-N
XLogP2.63
TPSA139.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.51
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [6-[(4-methoxyphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(4-methylpiperazin-1-yl)-[6-(pyridin-3-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone
CID 97389003
morpholin-4-yl-[5-(pyridin-4-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155823743
morpholin-4-yl-[6-(thiophen-3-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone
CID 97408296
(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 53017418
3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid
CID 19498459
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid
CID 17384978
[5-[(5-ethylfuran-2-yl)methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 97461984
11-benzyl-7-[(4-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one;2,2,2-trifluoroacetic acid
CID 139035201
[6-(methoxymethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 86268953
[6-(furan-2-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone
CID 97381233
2-(4-methoxyphenoxy)-1-[3-(4-methoxyphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155868125
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid
CID 17366074

Frequently Asked Questions

What is the IUPAC name of [6-[(4-methoxyphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [6-[(4-methoxyphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 155847343) is [6-[(4-methoxyphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [6-[(4-methoxyphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [6-[(4-methoxyphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) is COc1ccc(CN2CCc3c(C(=O)N4CCN(C)CC4)n[nH]c3C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [6-[(4-methoxyphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GGOHBCFMIPNJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2.2C2HF3O2/c1-23-9-11-25(12-10-23)20(26)19-17-7-8-24(14-18(17)21-22-19)13-15-3-5-16(27-2)6-4-15;2*3-2(4,5)1(6)7/h3-6H,7-14H2,1-2H3,(H,21,22);2*(H,6,7).
What are the key properties of [6-[(4-methoxyphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
[6-[(4-methoxyphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 597.51 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-methoxyphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155847343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).