N-benzyl-4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-N-methylbutan-1-amine

C21H23Cl2N3O — CID 11531518

IUPACN-benzyl-4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-N-methylbutan-1-amine
SMILESCN(CCCCOc1ccn(-c2ccc(Cl)c(Cl)c2)n1)Cc1ccccc1
InChIInChI=1S/C21H23Cl2N3O/c1-25(16-17-7-3-2-4-8-17)12-5-6-14-27-21-11-13-26(24-21)18-9-10-19(22)20(23)15-18/h2-4,7-11,13,15H,5-6,12,14,16H2,1H3
InChIKeyPMTPMNLAVJRCSN-UHFFFAOYSA-N
MW404.34 g/mol
LogP5.47
Rot. Bonds9

About N-benzyl-4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-N-methylbutan-1-amine

N-benzyl-4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-N-methylbutan-1-amine (PubChem CID 11531518) has the molecular formula C21H23Cl2N3O and a molecular weight of 404.34 g/mol. Its IUPAC name is N-benzyl-4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-benzyl-4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-N-methylbutan-1-amine
PubChem CID11531518
Molecular FormulaC21H23Cl2N3O
Molecular Weight404.34 g/mol
Exact Mass403.12
IUPAC NameN-benzyl-4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-N-methylbutan-1-amine
SMILESCN(CCCCOc1ccn(-c2ccc(Cl)c(Cl)c2)n1)Cc1ccccc1
InChIInChI=1S/C21H23Cl2N3O/c1-25(16-17-7-3-2-4-8-17)12-5-6-14-27-21-11-13-26(24-21)18-9-10-19(22)20(23)15-18/h2-4,7-11,13,15H,5-6,12,14,16H2,1H3
InChIKeyPMTPMNLAVJRCSN-UHFFFAOYSA-N
XLogP5.47
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.34
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-benzyl-4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-N-methylbutan-1-amine 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 N-benzyl-4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-N-methylbutan-1-amine?
The IUPAC name of N-benzyl-4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-N-methylbutan-1-amine (CID 11531518) is N-benzyl-4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-N-methylbutan-1-amine.
What is the SMILES notation for N-benzyl-4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-N-methylbutan-1-amine?
The canonical SMILES for N-benzyl-4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-N-methylbutan-1-amine is CN(CCCCOc1ccn(-c2ccc(Cl)c(Cl)c2)n1)Cc1ccccc1.
What is the InChIKey of N-benzyl-4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-N-methylbutan-1-amine?
The InChIKey is PMTPMNLAVJRCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O/c1-25(16-17-7-3-2-4-8-17)12-5-6-14-27-21-11-13-26(24-21)18-9-10-19(22)20(23)15-18/h2-4,7-11,13,15H,5-6,12,14,16H2,1H3.
What are the key properties of N-benzyl-4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-N-methylbutan-1-amine?
N-benzyl-4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-N-methylbutan-1-amine has a molecular weight of 404.34 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-N-methylbutan-1-amine is sourced from PubChem (CID 11531518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).