1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-fluoro-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine

C17H22ClF2N3O — CID 56602156

IUPAC1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-fluoro-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(OCc2cc(Cl)ccc2F)n(CCC(C)(C)F)n1
InChIInChI=1S/C17H22ClF2N3O/c1-17(2,20)6-7-23-16(9-14(22-23)10-21-3)24-11-12-8-13(18)4-5-15(12)19/h4-5,8-9,21H,6-7,10-11H2,1-3H3
InChIKeyPIHVYJRZFWSOII-UHFFFAOYSA-N
MW357.83 g/mol
LogP4.11
Rot. Bonds8

About 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-fluoro-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine

1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-fluoro-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine (PubChem CID 56602156) has the molecular formula C17H22ClF2N3O and a molecular weight of 357.83 g/mol. Its IUPAC name is 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-fluoro-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-fluoro-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine
PubChem CID56602156
Molecular FormulaC17H22ClF2N3O
Molecular Weight357.83 g/mol
Exact Mass357.14
IUPAC Name1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-fluoro-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(OCc2cc(Cl)ccc2F)n(CCC(C)(C)F)n1
InChIInChI=1S/C17H22ClF2N3O/c1-17(2,20)6-7-23-16(9-14(22-23)10-21-3)24-11-12-8-13(18)4-5-15(12)19/h4-5,8-9,21H,6-7,10-11H2,1-3H3
InChIKeyPIHVYJRZFWSOII-UHFFFAOYSA-N
XLogP4.11
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.83
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-fluoro-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine 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 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-fluoro-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-fluoro-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine (CID 56602156) is 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-fluoro-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-fluoro-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-fluoro-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine is CNCc1cc(OCc2cc(Cl)ccc2F)n(CCC(C)(C)F)n1.
What is the InChIKey of 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-fluoro-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine?
The InChIKey is PIHVYJRZFWSOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClF2N3O/c1-17(2,20)6-7-23-16(9-14(22-23)10-21-3)24-11-12-8-13(18)4-5-15(12)19/h4-5,8-9,21H,6-7,10-11H2,1-3H3.
What are the key properties of 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-fluoro-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine?
1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-fluoro-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine has a molecular weight of 357.83 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(3-fluoro-3-methylbutyl)pyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 56602156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).