4-[[5-(4-fluorophenyl)pentylamino]methyl]-1-(oxan-4-yl)pyrazole-3-carboxylic acid

C21H28FN3O3 — CID 167980346

IUPAC4-[[5-(4-fluorophenyl)pentylamino]methyl]-1-(oxan-4-yl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(C2CCOCC2)cc1CNCCCCCc1ccc(F)cc1
InChIInChI=1S/C21H28FN3O3/c22-18-7-5-16(6-8-18)4-2-1-3-11-23-14-17-15-25(24-20(17)21(26)27)19-9-12-28-13-10-19/h5-8,15,19,23H,1-4,9-14H2,(H,26,27)
InChIKeyXXGHOWAQEVPIMU-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.57
Rot. Bonds10

About 4-[[5-(4-fluorophenyl)pentylamino]methyl]-1-(oxan-4-yl)pyrazole-3-carboxylic acid

4-[[5-(4-fluorophenyl)pentylamino]methyl]-1-(oxan-4-yl)pyrazole-3-carboxylic acid (PubChem CID 167980346) has the molecular formula C21H28FN3O3 and a molecular weight of 389.47 g/mol. Its IUPAC name is 4-[[5-(4-fluorophenyl)pentylamino]methyl]-1-(oxan-4-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[5-(4-fluorophenyl)pentylamino]methyl]-1-(oxan-4-yl)pyrazole-3-carboxylic acid
PubChem CID167980346
Molecular FormulaC21H28FN3O3
Molecular Weight389.47 g/mol
Exact Mass389.21
IUPAC Name4-[[5-(4-fluorophenyl)pentylamino]methyl]-1-(oxan-4-yl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(C2CCOCC2)cc1CNCCCCCc1ccc(F)cc1
InChIInChI=1S/C21H28FN3O3/c22-18-7-5-16(6-8-18)4-2-1-3-11-23-14-17-15-25(24-20(17)21(26)27)19-9-12-28-13-10-19/h5-8,15,19,23H,1-4,9-14H2,(H,26,27)
InChIKeyXXGHOWAQEVPIMU-UHFFFAOYSA-N
XLogP3.57
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[5-(4-fluorophenyl)pentylamino]methyl]-1-(oxan-4-yl)pyrazole-3-carboxylic acid 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-[[5-(4-fluorophenyl)pentylamino]methyl]-1-(oxan-4-yl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-[[5-(4-fluorophenyl)pentylamino]methyl]-1-(oxan-4-yl)pyrazole-3-carboxylic acid (CID 167980346) is 4-[[5-(4-fluorophenyl)pentylamino]methyl]-1-(oxan-4-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[[5-(4-fluorophenyl)pentylamino]methyl]-1-(oxan-4-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-[[5-(4-fluorophenyl)pentylamino]methyl]-1-(oxan-4-yl)pyrazole-3-carboxylic acid is O=C(O)c1nn(C2CCOCC2)cc1CNCCCCCc1ccc(F)cc1.
What is the InChIKey of 4-[[5-(4-fluorophenyl)pentylamino]methyl]-1-(oxan-4-yl)pyrazole-3-carboxylic acid?
The InChIKey is XXGHOWAQEVPIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3/c22-18-7-5-16(6-8-18)4-2-1-3-11-23-14-17-15-25(24-20(17)21(26)27)19-9-12-28-13-10-19/h5-8,15,19,23H,1-4,9-14H2,(H,26,27).
What are the key properties of 4-[[5-(4-fluorophenyl)pentylamino]methyl]-1-(oxan-4-yl)pyrazole-3-carboxylic acid?
4-[[5-(4-fluorophenyl)pentylamino]methyl]-1-(oxan-4-yl)pyrazole-3-carboxylic acid has a molecular weight of 389.47 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-fluorophenyl)pentylamino]methyl]-1-(oxan-4-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 167980346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).