[3-amino-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[(3-fluorophenyl)methyl]-oxoazanium

C18H15F4N4O+ — CID 123983040

IUPAC[3-amino-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[(3-fluorophenyl)methyl]-oxoazanium
SMILESCn1nc(C(F)(F)F)cc1-c1ccc([N+](=O)Cc2cccc(F)c2)cc1N
InChIInChI=1S/C18H15F4N4O/c1-25-16(9-17(24-25)18(20,21)22)14-6-5-13(8-15(14)23)26(27)10-11-3-2-4-12(19)7-11/h2-9H,10,23H2,1H3/q+1
InChIKeyIRRXMNFEFINEFM-UHFFFAOYSA-N
MW379.34 g/mol
LogP4.44
Rot. Bonds4

About [3-amino-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[(3-fluorophenyl)methyl]-oxoazanium

[3-amino-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[(3-fluorophenyl)methyl]-oxoazanium (PubChem CID 123983040) has the molecular formula C18H15F4N4O+ and a molecular weight of 379.34 g/mol. Its IUPAC name is [3-amino-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[(3-fluorophenyl)methyl]-oxoazanium.

Molecular Properties

Compound Name[3-amino-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[(3-fluorophenyl)methyl]-oxoazanium
PubChem CID123983040
Molecular FormulaC18H15F4N4O+
Molecular Weight379.34 g/mol
Exact Mass379.12
IUPAC Name[3-amino-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[(3-fluorophenyl)methyl]-oxoazanium
SMILESCn1nc(C(F)(F)F)cc1-c1ccc([N+](=O)Cc2cccc(F)c2)cc1N
InChIInChI=1S/C18H15F4N4O/c1-25-16(9-17(24-25)18(20,21)22)14-6-5-13(8-15(14)23)26(27)10-11-3-2-4-12(19)7-11/h2-9H,10,23H2,1H3/q+1
InChIKeyIRRXMNFEFINEFM-UHFFFAOYSA-N
XLogP4.44
TPSA63.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1H-Pyrazole, 5-(4-nitrophenyl)-1-phenyl-3-(trifluoromethyl)-
CID 11522819
1-Methyl-3-(4-nitrophenyl)-5-phenylpyrazole
CID 12360502
N-[(3,4-difluorophenyl)methyl]-1,3-dimethylindazol-6-amine
CID 172446613
1,3-dimethyl-N-[(4-nitrophenyl)methyl]indazol-6-amine
CID 172460890
1-Ethyl-5-(4-fluorophenyl)-3-phenylpyrazole
CID 132518121
3,5-Diphenyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 56590688
3-(2-methylpyrazol-3-yl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 10087179
3-(Difluoromethyl)-1-(4-fluorophenyl)-5-(4-nitrophenyl)pyrazole
CID 10359455
1-Benzyl-5-phenyl-3-(trifluoromethyl)pyrazole
CID 13392251
3-(2,5-difluoro-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole
CID 15278568
N-methyl-4-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]aniline
CID 18338147
2-{4-[5-phenyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}ethanamine
CID 22244639

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[(3-fluorophenyl)methyl]-oxoazanium?
The IUPAC name of [3-amino-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[(3-fluorophenyl)methyl]-oxoazanium (CID 123983040) is [3-amino-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[(3-fluorophenyl)methyl]-oxoazanium.
What is the SMILES notation for [3-amino-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[(3-fluorophenyl)methyl]-oxoazanium?
The canonical SMILES for [3-amino-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[(3-fluorophenyl)methyl]-oxoazanium is Cn1nc(C(F)(F)F)cc1-c1ccc([N+](=O)Cc2cccc(F)c2)cc1N.
What is the InChIKey of [3-amino-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[(3-fluorophenyl)methyl]-oxoazanium?
The InChIKey is IRRXMNFEFINEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N4O/c1-25-16(9-17(24-25)18(20,21)22)14-6-5-13(8-15(14)23)26(27)10-11-3-2-4-12(19)7-11/h2-9H,10,23H2,1H3/q+1.
What are the key properties of [3-amino-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[(3-fluorophenyl)methyl]-oxoazanium?
[3-amino-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[(3-fluorophenyl)methyl]-oxoazanium has a molecular weight of 379.34 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[(3-fluorophenyl)methyl]-oxoazanium is sourced from PubChem (CID 123983040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).