1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-pentan-3-ylpyrazol-3-yl]-N-methylmethanamine

C17H23ClFN3O — CID 164607416

IUPAC1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-pentan-3-ylpyrazol-3-yl]-N-methylmethanamine
SMILESCCC(CC)n1nc(CNC)cc1OCc1cc(Cl)ccc1F
InChIInChI=1S/C17H23ClFN3O/c1-4-15(5-2)22-17(9-14(21-22)10-20-3)23-11-12-8-13(18)6-7-16(12)19/h6-9,15,20H,4-5,10-11H2,1-3H3
InChIKeyQKSBSQHBPQRKRM-UHFFFAOYSA-N
MW339.84 g/mol
LogP4.34
Rot. Bonds8

About 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-pentan-3-ylpyrazol-3-yl]-N-methylmethanamine

1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-pentan-3-ylpyrazol-3-yl]-N-methylmethanamine (PubChem CID 164607416) has the molecular formula C17H23ClFN3O and a molecular weight of 339.84 g/mol. Its IUPAC name is 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-pentan-3-ylpyrazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-pentan-3-ylpyrazol-3-yl]-N-methylmethanamine
PubChem CID164607416
Molecular FormulaC17H23ClFN3O
Molecular Weight339.84 g/mol
Exact Mass339.15
IUPAC Name1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-pentan-3-ylpyrazol-3-yl]-N-methylmethanamine
SMILESCCC(CC)n1nc(CNC)cc1OCc1cc(Cl)ccc1F
InChIInChI=1S/C17H23ClFN3O/c1-4-15(5-2)22-17(9-14(21-22)10-20-3)23-11-12-8-13(18)6-7-16(12)19/h6-9,15,20H,4-5,10-11H2,1-3H3
InChIKeyQKSBSQHBPQRKRM-UHFFFAOYSA-N
XLogP4.34
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.84
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-pentan-3-ylpyrazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-pentan-3-ylpyrazol-3-yl]-N-methylmethanamine (CID 164607416) is 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-pentan-3-ylpyrazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-pentan-3-ylpyrazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-pentan-3-ylpyrazol-3-yl]-N-methylmethanamine is CCC(CC)n1nc(CNC)cc1OCc1cc(Cl)ccc1F.
What is the InChIKey of 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-pentan-3-ylpyrazol-3-yl]-N-methylmethanamine?
The InChIKey is QKSBSQHBPQRKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFN3O/c1-4-15(5-2)22-17(9-14(21-22)10-20-3)23-11-12-8-13(18)6-7-16(12)19/h6-9,15,20H,4-5,10-11H2,1-3H3.
What are the key properties of 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-pentan-3-ylpyrazol-3-yl]-N-methylmethanamine?
1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-pentan-3-ylpyrazol-3-yl]-N-methylmethanamine has a molecular weight of 339.84 g/mol, XLogP of 4.34, 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-pentan-3-ylpyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 164607416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).