[methylamino-[1-(3-methylbutyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]methyl] dihydrogen phosphate

C17H23F3N3O5P — CID 155144232

IUPAC[methylamino-[1-(3-methylbutyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]methyl] dihydrogen phosphate
SMILESCNC(OP(=O)(O)O)c1cc(OCc2cc(F)c(F)cc2F)n(CCC(C)C)n1
InChIInChI=1S/C17H23F3N3O5P/c1-10(2)4-5-23-16(8-15(22-23)17(21-3)28-29(24,25)26)27-9-11-6-13(19)14(20)7-12(11)18/h6-8,10,17,21H,4-5,9H2,1-3H3,(H2,24,25,26)
InChIKeyOWLSJAYVSMXYBU-UHFFFAOYSA-N
MW437.36 g/mol
LogP3.25
Rot. Bonds10

About [methylamino-[1-(3-methylbutyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]methyl] dihydrogen phosphate

[methylamino-[1-(3-methylbutyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]methyl] dihydrogen phosphate (PubChem CID 155144232) has the molecular formula C17H23F3N3O5P and a molecular weight of 437.36 g/mol. Its IUPAC name is [methylamino-[1-(3-methylbutyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]methyl] dihydrogen phosphate.

Molecular Properties

Compound Name[methylamino-[1-(3-methylbutyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]methyl] dihydrogen phosphate
PubChem CID155144232
Molecular FormulaC17H23F3N3O5P
Molecular Weight437.36 g/mol
Exact Mass437.13
IUPAC Name[methylamino-[1-(3-methylbutyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]methyl] dihydrogen phosphate
SMILESCNC(OP(=O)(O)O)c1cc(OCc2cc(F)c(F)cc2F)n(CCC(C)C)n1
InChIInChI=1S/C17H23F3N3O5P/c1-10(2)4-5-23-16(8-15(22-23)17(21-3)28-29(24,25)26)27-9-11-6-13(19)14(20)7-12(11)18/h6-8,10,17,21H,4-5,9H2,1-3H3,(H2,24,25,26)
InChIKeyOWLSJAYVSMXYBU-UHFFFAOYSA-N
XLogP3.25
TPSA105.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [methylamino-[1-(3-methylbutyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]methyl] dihydrogen phosphate?
The IUPAC name of [methylamino-[1-(3-methylbutyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]methyl] dihydrogen phosphate (CID 155144232) is [methylamino-[1-(3-methylbutyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]methyl] dihydrogen phosphate.
What is the SMILES notation for [methylamino-[1-(3-methylbutyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]methyl] dihydrogen phosphate?
The canonical SMILES for [methylamino-[1-(3-methylbutyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]methyl] dihydrogen phosphate is CNC(OP(=O)(O)O)c1cc(OCc2cc(F)c(F)cc2F)n(CCC(C)C)n1.
What is the InChIKey of [methylamino-[1-(3-methylbutyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]methyl] dihydrogen phosphate?
The InChIKey is OWLSJAYVSMXYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N3O5P/c1-10(2)4-5-23-16(8-15(22-23)17(21-3)28-29(24,25)26)27-9-11-6-13(19)14(20)7-12(11)18/h6-8,10,17,21H,4-5,9H2,1-3H3,(H2,24,25,26).
What are the key properties of [methylamino-[1-(3-methylbutyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]methyl] dihydrogen phosphate?
[methylamino-[1-(3-methylbutyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]methyl] dihydrogen phosphate has a molecular weight of 437.36 g/mol, XLogP of 3.25, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [methylamino-[1-(3-methylbutyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]methyl] dihydrogen phosphate is sourced from PubChem (CID 155144232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).