1-(4-benzylpiperazin-1-yl)-2-(4-chloro-2-phenylpyrazolo[3,4-c]quinolin-1-yl)ethanone

C29H26ClN5O — CID 57446230

IUPAC1-(4-benzylpiperazin-1-yl)-2-(4-chloro-2-phenylpyrazolo[3,4-c]quinolin-1-yl)ethanone
SMILESO=C(Cc1c2c(nn1-c1ccccc1)c(Cl)nc1ccccc12)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H26ClN5O/c30-29-28-27(23-13-7-8-14-24(23)31-29)25(35(32-28)22-11-5-2-6-12-22)19-26(36)34-17-15-33(16-18-34)20-21-9-3-1-4-10-21/h1-14H,15-20H2
InChIKeyGQJGADHUALDTBF-UHFFFAOYSA-N
MW496.01 g/mol
LogP5.11
Rot. Bonds5

About 1-(4-benzylpiperazin-1-yl)-2-(4-chloro-2-phenylpyrazolo[3,4-c]quinolin-1-yl)ethanone

1-(4-benzylpiperazin-1-yl)-2-(4-chloro-2-phenylpyrazolo[3,4-c]quinolin-1-yl)ethanone (PubChem CID 57446230) has the molecular formula C29H26ClN5O and a molecular weight of 496.01 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-(4-chloro-2-phenylpyrazolo[3,4-c]quinolin-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-(4-chloro-2-phenylpyrazolo[3,4-c]quinolin-1-yl)ethanone
PubChem CID57446230
Molecular FormulaC29H26ClN5O
Molecular Weight496.01 g/mol
Exact Mass495.18
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-(4-chloro-2-phenylpyrazolo[3,4-c]quinolin-1-yl)ethanone
SMILESO=C(Cc1c2c(nn1-c1ccccc1)c(Cl)nc1ccccc12)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H26ClN5O/c30-29-28-27(23-13-7-8-14-24(23)31-29)25(35(32-28)22-11-5-2-6-12-22)19-26(36)34-17-15-33(16-18-34)20-21-9-3-1-4-10-21/h1-14H,15-20H2
InChIKeyGQJGADHUALDTBF-UHFFFAOYSA-N
XLogP5.11
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.01
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2-chloroquinolin-3-yl)methyl]piperazin-1-yl]-2-phenylethanone
CID 59140011
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 16535425
1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride
CID 16806065
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
1-(4-benzylpiperazin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone
CID 16620987
1-(4-benzylpiperazin-1-yl)-2-(2,4-dimethyl-1,3-oxazol-5-yl)ethanone
CID 110680052
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(3-chlorophenyl)quinazolin-4-one
CID 3532320
1-(4-benzylpiperazin-1-yl)-2-(4-chloro-2-fluorophenyl)ethanone
CID 56921578
(4-benzylpiperazin-1-yl)-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)methanone
CID 42880815
2-(4-chlorophenyl)-1-[4-[(4-methylquinazolin-2-yl)methyl]piperazin-1-yl]ethanone
CID 87017628
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(4-chloro-2-phenylpyrazolo[3,4-c]quinolin-1-yl)ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(4-chloro-2-phenylpyrazolo[3,4-c]quinolin-1-yl)ethanone (CID 57446230) is 1-(4-benzylpiperazin-1-yl)-2-(4-chloro-2-phenylpyrazolo[3,4-c]quinolin-1-yl)ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-(4-chloro-2-phenylpyrazolo[3,4-c]quinolin-1-yl)ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-(4-chloro-2-phenylpyrazolo[3,4-c]quinolin-1-yl)ethanone is O=C(Cc1c2c(nn1-c1ccccc1)c(Cl)nc1ccccc12)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-(4-chloro-2-phenylpyrazolo[3,4-c]quinolin-1-yl)ethanone?
The InChIKey is GQJGADHUALDTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O/c30-29-28-27(23-13-7-8-14-24(23)31-29)25(35(32-28)22-11-5-2-6-12-22)19-26(36)34-17-15-33(16-18-34)20-21-9-3-1-4-10-21/h1-14H,15-20H2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-(4-chloro-2-phenylpyrazolo[3,4-c]quinolin-1-yl)ethanone?
1-(4-benzylpiperazin-1-yl)-2-(4-chloro-2-phenylpyrazolo[3,4-c]quinolin-1-yl)ethanone has a molecular weight of 496.01 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-(4-chloro-2-phenylpyrazolo[3,4-c]quinolin-1-yl)ethanone is sourced from PubChem (CID 57446230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).