(4-benzylpiperazin-1-yl)-[4-chloro-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-5-yl]methanone

C25H23ClFN5O — CID 44891810

IUPAC(4-benzylpiperazin-1-yl)-[4-chloro-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-5-yl]methanone
SMILESCc1nn(-c2ccc(F)cc2)c2ncc(C(=O)N3CCN(Cc4ccccc4)CC3)c(Cl)c12
InChIInChI=1S/C25H23ClFN5O/c1-17-22-23(26)21(15-28-24(22)32(29-17)20-9-7-19(27)8-10-20)25(33)31-13-11-30(12-14-31)16-18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3
InChIKeyVDDVNQWXKXZVCQ-UHFFFAOYSA-N
MW463.94 g/mol
LogP4.48
Rot. Bonds4

About (4-benzylpiperazin-1-yl)-[4-chloro-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-5-yl]methanone

(4-benzylpiperazin-1-yl)-[4-chloro-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-5-yl]methanone (PubChem CID 44891810) has the molecular formula C25H23ClFN5O and a molecular weight of 463.94 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[4-chloro-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-5-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[4-chloro-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-5-yl]methanone
PubChem CID44891810
Molecular FormulaC25H23ClFN5O
Molecular Weight463.94 g/mol
Exact Mass463.16
IUPAC Name(4-benzylpiperazin-1-yl)-[4-chloro-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-5-yl]methanone
SMILESCc1nn(-c2ccc(F)cc2)c2ncc(C(=O)N3CCN(Cc4ccccc4)CC3)c(Cl)c12
InChIInChI=1S/C25H23ClFN5O/c1-17-22-23(26)21(15-28-24(22)32(29-17)20-9-7-19(27)8-10-20)25(33)31-13-11-30(12-14-31)16-18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3
InChIKeyVDDVNQWXKXZVCQ-UHFFFAOYSA-N
XLogP4.48
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-chloro-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-5-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
CID 7626819
[4-chloro-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-5-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 7626813
[4-chloro-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 7627258
4-chloro-N-[(4-fluorophenyl)methyl]-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 7627313
(4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
CID 24540168
4-chloro-1-(4-fluorophenyl)-3-methyl-N-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 7626873
(4-benzylpiperazin-1-yl)-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)methanone
CID 42880815
2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]methyl]-5-[(3-fluorophenyl)methoxy]pyran-4-one
CID 46103532
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 31363447
4-chloro-3-methyl-N-(2-morpholin-4-ylethyl)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 7626649
4-chloro-3-methyl-N-(2-methylpropyl)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 7626606
N-[4-(4-benzylpiperazin-1-yl)butyl]-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 55933785

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[4-chloro-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-5-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[4-chloro-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-5-yl]methanone (CID 44891810) is (4-benzylpiperazin-1-yl)-[4-chloro-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-5-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[4-chloro-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-5-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[4-chloro-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-5-yl]methanone is Cc1nn(-c2ccc(F)cc2)c2ncc(C(=O)N3CCN(Cc4ccccc4)CC3)c(Cl)c12.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[4-chloro-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-5-yl]methanone?
The InChIKey is VDDVNQWXKXZVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O/c1-17-22-23(26)21(15-28-24(22)32(29-17)20-9-7-19(27)8-10-20)25(33)31-13-11-30(12-14-31)16-18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-[4-chloro-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-5-yl]methanone?
(4-benzylpiperazin-1-yl)-[4-chloro-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-5-yl]methanone has a molecular weight of 463.94 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[4-chloro-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-5-yl]methanone is sourced from PubChem (CID 44891810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).