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

C22H20F3N5O4 — CID 154889343

IUPAC4-[[3-(2-methoxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-2,1,3-benzoxadiazole;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1-c1n[nH]c2c1CN(Cc1cccc3nonc13)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19N5O2.C2HF3O2/c1-26-18-8-3-2-6-14(18)20-15-12-25(10-9-16(15)21-22-20)11-13-5-4-7-17-19(13)24-27-23-17;3-2(4,5)1(6)7/h2-8H,9-12H2,1H3,(H,21,22);(H,6,7)
InChIKeyGQXHLOSREZMHFF-UHFFFAOYSA-N
MW475.43 g/mol
LogP3.81
Rot. Bonds4

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

4-[[3-(2-methoxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-2,1,3-benzoxadiazole;2,2,2-trifluoroacetic acid (PubChem CID 154889343) has the molecular formula C22H20F3N5O4 and a molecular weight of 475.43 g/mol. Its IUPAC name is 4-[[3-(2-methoxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-2,1,3-benzoxadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[3-(2-methoxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-2,1,3-benzoxadiazole;2,2,2-trifluoroacetic acid
PubChem CID154889343
Molecular FormulaC22H20F3N5O4
Molecular Weight475.43 g/mol
Exact Mass475.15
IUPAC Name4-[[3-(2-methoxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-2,1,3-benzoxadiazole;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1-c1n[nH]c2c1CN(Cc1cccc3nonc13)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19N5O2.C2HF3O2/c1-26-18-8-3-2-6-14(18)20-15-12-25(10-9-16(15)21-22-20)11-13-5-4-7-17-19(13)24-27-23-17;3-2(4,5)1(6)7/h2-8H,9-12H2,1H3,(H,21,22);(H,6,7)
InChIKeyGQXHLOSREZMHFF-UHFFFAOYSA-N
XLogP3.81
TPSA117.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3-naphthalen-1-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methyl]-1H-pyrazole-5-carboxylic acid
CID 56744822
1H-indazol-3-yl-[3-(2-methoxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 46996698
[3-(2-methoxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-quinolin-4-ylmethanone
CID 46989139
2-[(2,3-dimethoxyphenyl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167783483
3-(2,4-difluorophenyl)-5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
CID 154887982
3-[2-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethyl]-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
CID 154884638
6-[(2,6-dimethoxyphenyl)methyl]-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine
CID 154564718
5-benzyl-3-(2,3-dichlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 110535258
N-[[(3S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl]-2-(2-methoxyphenoxy)acetamide
CID 42525815
N-[4-[[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]phenyl]acetamide
CID 42517587
2-(2-chlorophenyl)-1-[3-(2-methylphenyl)-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155868130
3-(3-methoxy-2-phenylmethoxyphenyl)-5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 110535893

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-methoxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-2,1,3-benzoxadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[3-(2-methoxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-2,1,3-benzoxadiazole;2,2,2-trifluoroacetic acid (CID 154889343) is 4-[[3-(2-methoxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-2,1,3-benzoxadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[3-(2-methoxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-2,1,3-benzoxadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[3-(2-methoxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-2,1,3-benzoxadiazole;2,2,2-trifluoroacetic acid is COc1ccccc1-c1n[nH]c2c1CN(Cc1cccc3nonc13)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[3-(2-methoxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-2,1,3-benzoxadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is GQXHLOSREZMHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2.C2HF3O2/c1-26-18-8-3-2-6-14(18)20-15-12-25(10-9-16(15)21-22-20)11-13-5-4-7-17-19(13)24-27-23-17;3-2(4,5)1(6)7/h2-8H,9-12H2,1H3,(H,21,22);(H,6,7).
What are the key properties of 4-[[3-(2-methoxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-2,1,3-benzoxadiazole;2,2,2-trifluoroacetic acid?
4-[[3-(2-methoxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-2,1,3-benzoxadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 475.43 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-methoxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-2,1,3-benzoxadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154889343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).