4-bromo-1-pentyl-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile

C24H20BrF4N5O — CID 68828952

IUPAC4-bromo-1-pentyl-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile
SMILESCCCCCn1nc(C#N)c(Br)c1C(O)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F
InChIInChI=1S/C24H20BrF4N5O/c1-2-3-4-11-33-22(21(25)19(13-30)32-33)23(35,24(27,28)29)16-5-10-20-15(12-16)14-31-34(20)18-8-6-17(26)7-9-18/h5-10,12,14,35H,2-4,11H2,1H3
InChIKeyOSQQWTZXJHVVRX-UHFFFAOYSA-N
MW550.35 g/mol
LogP5.98
Rot. Bonds7

About 4-bromo-1-pentyl-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile

4-bromo-1-pentyl-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile (PubChem CID 68828952) has the molecular formula C24H20BrF4N5O and a molecular weight of 550.35 g/mol. Its IUPAC name is 4-bromo-1-pentyl-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-1-pentyl-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile
PubChem CID68828952
Molecular FormulaC24H20BrF4N5O
Molecular Weight550.35 g/mol
Exact Mass549.08
IUPAC Name4-bromo-1-pentyl-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile
SMILESCCCCCn1nc(C#N)c(Br)c1C(O)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F
InChIInChI=1S/C24H20BrF4N5O/c1-2-3-4-11-33-22(21(25)19(13-30)32-33)23(35,24(27,28)29)16-5-10-20-15(12-16)14-31-34(20)18-8-6-17(26)7-9-18/h5-10,12,14,35H,2-4,11H2,1H3
InChIKeyOSQQWTZXJHVVRX-UHFFFAOYSA-N
XLogP5.98
TPSA79.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.35
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-bromo-1-pentyl-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-pentyl-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile?
The IUPAC name of 4-bromo-1-pentyl-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile (CID 68828952) is 4-bromo-1-pentyl-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 4-bromo-1-pentyl-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile?
The canonical SMILES for 4-bromo-1-pentyl-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile is CCCCCn1nc(C#N)c(Br)c1C(O)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F.
What is the InChIKey of 4-bromo-1-pentyl-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile?
The InChIKey is OSQQWTZXJHVVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrF4N5O/c1-2-3-4-11-33-22(21(25)19(13-30)32-33)23(35,24(27,28)29)16-5-10-20-15(12-16)14-31-34(20)18-8-6-17(26)7-9-18/h5-10,12,14,35H,2-4,11H2,1H3.
What are the key properties of 4-bromo-1-pentyl-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile?
4-bromo-1-pentyl-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile has a molecular weight of 550.35 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-pentyl-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 68828952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).