[(2R)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propyl] dihydrogen phosphate

C21H31F3N3O5P — CID 59384372

IUPAC[(2R)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propyl] dihydrogen phosphate
SMILESCCCCCCCCOc1ccc(-c2cc([C@@](C)(N)COP(=O)(O)O)[nH]n2)cc1C(F)(F)F
InChIInChI=1S/C21H31F3N3O5P/c1-3-4-5-6-7-8-11-31-18-10-9-15(12-16(18)21(22,23)24)17-13-19(27-26-17)20(2,25)14-32-33(28,29)30/h9-10,12-13H,3-8,11,14,25H2,1-2H3,(H,26,27)(H2,28,29,30)/t20-/m0/s1
InChIKeyNPNKBZJXBZXJAR-FQEVSTJZSA-N
MW493.46 g/mol
LogP5.12
Rot. Bonds13

About [(2R)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propyl] dihydrogen phosphate

[(2R)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propyl] dihydrogen phosphate (PubChem CID 59384372) has the molecular formula C21H31F3N3O5P and a molecular weight of 493.46 g/mol. Its IUPAC name is [(2R)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propyl] dihydrogen phosphate
PubChem CID59384372
Molecular FormulaC21H31F3N3O5P
Molecular Weight493.46 g/mol
Exact Mass493.20
IUPAC Name[(2R)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propyl] dihydrogen phosphate
SMILESCCCCCCCCOc1ccc(-c2cc([C@@](C)(N)COP(=O)(O)O)[nH]n2)cc1C(F)(F)F
InChIInChI=1S/C21H31F3N3O5P/c1-3-4-5-6-7-8-11-31-18-10-9-15(12-16(18)21(22,23)24)17-13-19(27-26-17)20(2,25)14-32-33(28,29)30/h9-10,12-13H,3-8,11,14,25H2,1-2H3,(H,26,27)(H2,28,29,30)/t20-/m0/s1
InChIKeyNPNKBZJXBZXJAR-FQEVSTJZSA-N
XLogP5.12
TPSA130.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.46
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-(4-Methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 745487
1-{(1S,2S)-1-(2,4-difluorophenyl)-2-[2-(3-methyl-1H-pyrazol-5-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl}methanamine
CID 155295766
2-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-4-methylphenol
CID 725367
5-(4-Butoxy-phenyl)-3-methyl-1H-pyrazole
CID 11379226
(R)-2-Amino-2-(5-(4-(octyloxy)-3-(trifluoromethyl)phenyl)-1H-pyrazol-3-yl)propan-1-ol
CID 59384404
5-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)-1H-pyrazole
CID 155516004
5-(2-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-pyrazole
CID 155553937
3,5-bis[4-(difluoromethoxy)phenyl]-1H-pyrazole
CID 19587663
5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(4-methoxyphenyl)-1H-pyrazole
CID 2782546
3-Difluoromethyl-5-(4-methoxyphenyl)pyrazole
CID 2782519
2-[4-(5-Trifluoromethyl-1H-pyrazol-3-yl)-phenoxy]-ethylamine
CID 9835180
5-[(2-fluorophenoxy)methyl]-3-(2-methoxyphenyl)-1H-pyrazole
CID 17757398

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propyl] dihydrogen phosphate (CID 59384372) is [(2R)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propyl] dihydrogen phosphate is CCCCCCCCOc1ccc(-c2cc([C@@](C)(N)COP(=O)(O)O)[nH]n2)cc1C(F)(F)F.
What is the InChIKey of [(2R)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propyl] dihydrogen phosphate?
The InChIKey is NPNKBZJXBZXJAR-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H31F3N3O5P/c1-3-4-5-6-7-8-11-31-18-10-9-15(12-16(18)21(22,23)24)17-13-19(27-26-17)20(2,25)14-32-33(28,29)30/h9-10,12-13H,3-8,11,14,25H2,1-2H3,(H,26,27)(H2,28,29,30)/t20-/m0/s1.
What are the key properties of [(2R)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propyl] dihydrogen phosphate?
[(2R)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propyl] dihydrogen phosphate has a molecular weight of 493.46 g/mol, XLogP of 5.12, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-amino-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propyl] dihydrogen phosphate is sourced from PubChem (CID 59384372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).