1-[1-butyl-5-[(2,5-difluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine

C16H21F2N3O — CID 135230799

IUPAC1-[1-butyl-5-[(2,5-difluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine
SMILESCCCCn1nc(CNC)cc1OCc1cc(F)ccc1F
InChIInChI=1S/C16H21F2N3O/c1-3-4-7-21-16(9-14(20-21)10-19-2)22-11-12-8-13(17)5-6-15(12)18/h5-6,8-9,19H,3-4,7,10-11H2,1-2H3
InChIKeyFKUJIEJRSWQJSV-UHFFFAOYSA-N
MW309.36 g/mol
LogP3.26
Rot. Bonds8

About 1-[1-butyl-5-[(2,5-difluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine

1-[1-butyl-5-[(2,5-difluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine (PubChem CID 135230799) has the molecular formula C16H21F2N3O and a molecular weight of 309.36 g/mol. Its IUPAC name is 1-[1-butyl-5-[(2,5-difluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-butyl-5-[(2,5-difluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine
PubChem CID135230799
Molecular FormulaC16H21F2N3O
Molecular Weight309.36 g/mol
Exact Mass309.17
IUPAC Name1-[1-butyl-5-[(2,5-difluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine
SMILESCCCCn1nc(CNC)cc1OCc1cc(F)ccc1F
InChIInChI=1S/C16H21F2N3O/c1-3-4-7-21-16(9-14(20-21)10-19-2)22-11-12-8-13(17)5-6-15(12)18/h5-6,8-9,19H,3-4,7,10-11H2,1-2H3
InChIKeyFKUJIEJRSWQJSV-UHFFFAOYSA-N
XLogP3.26
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-butyl-5-[(2,5-difluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-butyl-5-[(2,5-difluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine (CID 135230799) is 1-[1-butyl-5-[(2,5-difluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-butyl-5-[(2,5-difluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-butyl-5-[(2,5-difluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine is CCCCn1nc(CNC)cc1OCc1cc(F)ccc1F.
What is the InChIKey of 1-[1-butyl-5-[(2,5-difluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine?
The InChIKey is FKUJIEJRSWQJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O/c1-3-4-7-21-16(9-14(20-21)10-19-2)22-11-12-8-13(17)5-6-15(12)18/h5-6,8-9,19H,3-4,7,10-11H2,1-2H3.
What are the key properties of 1-[1-butyl-5-[(2,5-difluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine?
1-[1-butyl-5-[(2,5-difluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine has a molecular weight of 309.36 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-butyl-5-[(2,5-difluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 135230799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).