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

C16H21ClFN3O — CID 56601747

IUPAC1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(2-methylpropyl)pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(OCc2cc(Cl)ccc2F)n(CC(C)C)n1
InChIInChI=1S/C16H21ClFN3O/c1-11(2)9-21-16(7-14(20-21)8-19-3)22-10-12-6-13(17)4-5-15(12)18/h4-7,11,19H,8-10H2,1-3H3
InChIKeyVOYYHEGRDRQHAX-UHFFFAOYSA-N
MW325.82 g/mol
LogP3.63
Rot. Bonds7

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

1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(2-methylpropyl)pyrazol-3-yl]-N-methylmethanamine (PubChem CID 56601747) has the molecular formula C16H21ClFN3O and a molecular weight of 325.82 g/mol. Its IUPAC name is 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(2-methylpropyl)pyrazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(2-methylpropyl)pyrazol-3-yl]-N-methylmethanamine
PubChem CID56601747
Molecular FormulaC16H21ClFN3O
Molecular Weight325.82 g/mol
Exact Mass325.14
IUPAC Name1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(2-methylpropyl)pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(OCc2cc(Cl)ccc2F)n(CC(C)C)n1
InChIInChI=1S/C16H21ClFN3O/c1-11(2)9-21-16(7-14(20-21)8-19-3)22-10-12-6-13(17)4-5-15(12)18/h4-7,11,19H,8-10H2,1-3H3
InChIKeyVOYYHEGRDRQHAX-UHFFFAOYSA-N
XLogP3.63
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 53.63
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-(2-methylpropyl)pyrazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(2-methylpropyl)pyrazol-3-yl]-N-methylmethanamine (CID 56601747) is 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(2-methylpropyl)pyrazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(2-methylpropyl)pyrazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(2-methylpropyl)pyrazol-3-yl]-N-methylmethanamine is CNCc1cc(OCc2cc(Cl)ccc2F)n(CC(C)C)n1.
What is the InChIKey of 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(2-methylpropyl)pyrazol-3-yl]-N-methylmethanamine?
The InChIKey is VOYYHEGRDRQHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3O/c1-11(2)9-21-16(7-14(20-21)8-19-3)22-10-12-6-13(17)4-5-15(12)18/h4-7,11,19H,8-10H2,1-3H3.
What are the key properties of 1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(2-methylpropyl)pyrazol-3-yl]-N-methylmethanamine?
1-[5-[(5-chloro-2-fluorophenyl)methoxy]-1-(2-methylpropyl)pyrazol-3-yl]-N-methylmethanamine has a molecular weight of 325.82 g/mol, XLogP of 3.63, 7 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-(2-methylpropyl)pyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 56601747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).