[3-[2-(4-fluorophenyl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone

C25H22FN5O2 — CID 137092113

IUPAC[3-[2-(4-fluorophenyl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone
SMILESO=C(c1cc(-c2ccc(O)cc2)nc2n[nH]c(C=Cc3ccc(F)cc3)c12)N1CCNCC1
InChIInChI=1S/C25H22FN5O2/c26-18-6-1-16(2-7-18)3-10-21-23-20(25(33)31-13-11-27-12-14-31)15-22(28-24(23)30-29-21)17-4-8-19(32)9-5-17/h1-10,15,27,32H,11-14H2,(H,28,29,30)
InChIKeyRCEFGHNFPGXMBP-UHFFFAOYSA-N
MW443.48 g/mol
LogP3.69
Rot. Bonds4

About [3-[2-(4-fluorophenyl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone

[3-[2-(4-fluorophenyl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone (PubChem CID 137092113) has the molecular formula C25H22FN5O2 and a molecular weight of 443.48 g/mol. Its IUPAC name is [3-[2-(4-fluorophenyl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[3-[2-(4-fluorophenyl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone
PubChem CID137092113
Molecular FormulaC25H22FN5O2
Molecular Weight443.48 g/mol
Exact Mass443.18
IUPAC Name[3-[2-(4-fluorophenyl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone
SMILESO=C(c1cc(-c2ccc(O)cc2)nc2n[nH]c(C=Cc3ccc(F)cc3)c12)N1CCNCC1
InChIInChI=1S/C25H22FN5O2/c26-18-6-1-16(2-7-18)3-10-21-23-20(25(33)31-13-11-27-12-14-31)15-22(28-24(23)30-29-21)17-4-8-19(32)9-5-17/h1-10,15,27,32H,11-14H2,(H,28,29,30)
InChIKeyRCEFGHNFPGXMBP-UHFFFAOYSA-N
XLogP3.69
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone
CID 137161460
4-[6-(4-hydroxyphenyl)-3-(2-phenylethenyl)-2H-pyrazolo[3,4-b]pyridine-4-carbonyl]piperazine-1-carboxylic acid
CID 137071534
[6-(4-hydroxyphenyl)-3-[2-(3-methylsulfonylphenyl)ethenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone
CID 137031822
4-[6-(4-hydroxyphenyl)-3-(2-phenylethenyl)-2H-pyrazolo[3,4-b]pyridine-4-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
CID 137046294
2-[4-[6-(4-hydroxyphenyl)-3-(2-phenylethenyl)-2H-pyrazolo[3,4-b]pyridine-4-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 137159615
[6-(4-hydroxy-2-methylphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone
CID 136508124
[(2S)-2-(3-fluorophenyl)piperazin-1-yl]-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
CID 136508063
[2-(3-fluorophenyl)piperazin-1-yl]-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
CID 136507911
[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[3-(2-methylpropyl)piperazin-1-yl]methanone
CID 136508146
[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone
CID 136508140
(2,2-dimethylpiperazin-1-yl)-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
CID 136508078
[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[2-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 136507950

Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-fluorophenyl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone?
The IUPAC name of [3-[2-(4-fluorophenyl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone (CID 137092113) is [3-[2-(4-fluorophenyl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [3-[2-(4-fluorophenyl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [3-[2-(4-fluorophenyl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone is O=C(c1cc(-c2ccc(O)cc2)nc2n[nH]c(C=Cc3ccc(F)cc3)c12)N1CCNCC1.
What is the InChIKey of [3-[2-(4-fluorophenyl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone?
The InChIKey is RCEFGHNFPGXMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O2/c26-18-6-1-16(2-7-18)3-10-21-23-20(25(33)31-13-11-27-12-14-31)15-22(28-24(23)30-29-21)17-4-8-19(32)9-5-17/h1-10,15,27,32H,11-14H2,(H,28,29,30).
What are the key properties of [3-[2-(4-fluorophenyl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone?
[3-[2-(4-fluorophenyl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone has a molecular weight of 443.48 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-fluorophenyl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 137092113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).