6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(4-methylpiperazin-1-yl)quinoline

C42H36FN5 — CID 23537619

IUPAC6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(4-methylpiperazin-1-yl)quinoline
SMILESCN1CCN(c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cc23)CC1
InChIInChI=1S/C42H36FN5/c1-46-25-27-47(28-26-46)40-23-24-44-39-22-19-32(29-37(39)40)38-30-48(45-41(38)31-17-20-36(43)21-18-31)42(33-11-5-2-6-12-33,34-13-7-3-8-14-34)35-15-9-4-10-16-35/h2-24,29-30H,25-28H2,1H3
InChIKeyGKDKIQLWEZWWRQ-UHFFFAOYSA-N
MW629.78 g/mol
LogP8.50
Rot. Bonds7

About 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(4-methylpiperazin-1-yl)quinoline

6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(4-methylpiperazin-1-yl)quinoline (PubChem CID 23537619) has the molecular formula C42H36FN5 and a molecular weight of 629.78 g/mol. Its IUPAC name is 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(4-methylpiperazin-1-yl)quinoline.

Molecular Properties

Compound Name6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(4-methylpiperazin-1-yl)quinoline
PubChem CID23537619
Molecular FormulaC42H36FN5
Molecular Weight629.78 g/mol
Exact Mass629.30
IUPAC Name6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(4-methylpiperazin-1-yl)quinoline
SMILESCN1CCN(c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cc23)CC1
InChIInChI=1S/C42H36FN5/c1-46-25-27-47(28-26-46)40-23-24-44-39-22-19-32(29-37(39)40)38-30-48(45-41(38)31-17-20-36(43)21-18-31)42(33-11-5-2-6-12-33,34-13-7-3-8-14-34)35-15-9-4-10-16-35/h2-24,29-30H,25-28H2,1H3
InChIKeyGKDKIQLWEZWWRQ-UHFFFAOYSA-N
XLogP8.50
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.78
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(4-methylpiperazin-1-yl)quinoline?
The IUPAC name of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(4-methylpiperazin-1-yl)quinoline (CID 23537619) is 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(4-methylpiperazin-1-yl)quinoline.
What is the SMILES notation for 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(4-methylpiperazin-1-yl)quinoline?
The canonical SMILES for 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(4-methylpiperazin-1-yl)quinoline is CN1CCN(c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cc23)CC1.
What is the InChIKey of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(4-methylpiperazin-1-yl)quinoline?
The InChIKey is GKDKIQLWEZWWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36FN5/c1-46-25-27-47(28-26-46)40-23-24-44-39-22-19-32(29-37(39)40)38-30-48(45-41(38)31-17-20-36(43)21-18-31)42(33-11-5-2-6-12-33,34-13-7-3-8-14-34)35-15-9-4-10-16-35/h2-24,29-30H,25-28H2,1H3.
What are the key properties of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(4-methylpiperazin-1-yl)quinoline?
6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(4-methylpiperazin-1-yl)quinoline has a molecular weight of 629.78 g/mol, XLogP of 8.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(4-methylpiperazin-1-yl)quinoline is sourced from PubChem (CID 23537619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).