2,2,2-trifluoroethyl 5-[(Z)-aminomethylideneamino]-4-(3,5-difluorophenyl)-3-propan-2-ylpyrazole-1-carboxylate

C16H15F5N4O2 — CID 171806689

IUPAC2,2,2-trifluoroethyl 5-[(Z)-aminomethylideneamino]-4-(3,5-difluorophenyl)-3-propan-2-ylpyrazole-1-carboxylate
SMILESCC(C)c1nn(C(=O)OCC(F)(F)F)c(/N=C\N)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C16H15F5N4O2/c1-8(2)13-12(9-3-10(17)5-11(18)4-9)14(23-7-22)25(24-13)15(26)27-6-16(19,20)21/h3-5,7-8H,6H2,1-2H3,(H2,22,23)
InChIKeyDJBJXSCSVBUMEP-UHFFFAOYSA-N
MW390.31 g/mol
LogP4.12
Rot. Bonds4

About 2,2,2-trifluoroethyl 5-[(Z)-aminomethylideneamino]-4-(3,5-difluorophenyl)-3-propan-2-ylpyrazole-1-carboxylate

2,2,2-trifluoroethyl 5-[(Z)-aminomethylideneamino]-4-(3,5-difluorophenyl)-3-propan-2-ylpyrazole-1-carboxylate (PubChem CID 171806689) has the molecular formula C16H15F5N4O2 and a molecular weight of 390.31 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 5-[(Z)-aminomethylideneamino]-4-(3,5-difluorophenyl)-3-propan-2-ylpyrazole-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 5-[(Z)-aminomethylideneamino]-4-(3,5-difluorophenyl)-3-propan-2-ylpyrazole-1-carboxylate
PubChem CID171806689
Molecular FormulaC16H15F5N4O2
Molecular Weight390.31 g/mol
Exact Mass390.11
IUPAC Name2,2,2-trifluoroethyl 5-[(Z)-aminomethylideneamino]-4-(3,5-difluorophenyl)-3-propan-2-ylpyrazole-1-carboxylate
SMILESCC(C)c1nn(C(=O)OCC(F)(F)F)c(/N=C\N)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C16H15F5N4O2/c1-8(2)13-12(9-3-10(17)5-11(18)4-9)14(23-7-22)25(24-13)15(26)27-6-16(19,20)21/h3-5,7-8H,6H2,1-2H3,(H2,22,23)
InChIKeyDJBJXSCSVBUMEP-UHFFFAOYSA-N
XLogP4.12
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Methyl 5-amino-3-methyl-4-phenylpyrazole-1-carboxylate
CID 13835030
Methyl 4-[5-amino-4-(4-fluorophenyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate
CID 23084633
Ethyl 4-[5-amino-4-(4-fluorophenyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate
CID 23084852
Ethyl 4-[[5-amino-4-(4-fluorophenyl)-1-methylpyrazol-3-yl]methyl]piperidine-1-carboxylate
CID 57590147
tert-butyl 3-amino-4-[(E)-2-[2,6-difluoro-4-(methylaminomethyl)phenyl]prop-1-enyl]-5-ethenylpyrazole-1-carboxylate
CID 134341544
(3,3-difluorocyclobutyl) N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-(3-methylphenyl)pyrazol-5-yl]carbamate
CID 169169471
2,2-difluoroethyl N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-phenylpyrazol-5-yl]carbamate
CID 169169625
(3,3-difluorocyclobutyl)methyl N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]carbamate
CID 169169685
(3,3-difluorocyclobutyl) N-[4-cyclobutyl-5-(3,5-difluorophenyl)-1-methylpyrazol-3-yl]carbamate
CID 169169706
(3,3-difluorocyclobutyl) N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]carbamate
CID 169169751
ethyl N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]carbamate
CID 169169849
2-(1,1-difluoropropan-2-yloxy)-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806544

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 5-[(Z)-aminomethylideneamino]-4-(3,5-difluorophenyl)-3-propan-2-ylpyrazole-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 5-[(Z)-aminomethylideneamino]-4-(3,5-difluorophenyl)-3-propan-2-ylpyrazole-1-carboxylate (CID 171806689) is 2,2,2-trifluoroethyl 5-[(Z)-aminomethylideneamino]-4-(3,5-difluorophenyl)-3-propan-2-ylpyrazole-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 5-[(Z)-aminomethylideneamino]-4-(3,5-difluorophenyl)-3-propan-2-ylpyrazole-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 5-[(Z)-aminomethylideneamino]-4-(3,5-difluorophenyl)-3-propan-2-ylpyrazole-1-carboxylate is CC(C)c1nn(C(=O)OCC(F)(F)F)c(/N=C\N)c1-c1cc(F)cc(F)c1.
What is the InChIKey of 2,2,2-trifluoroethyl 5-[(Z)-aminomethylideneamino]-4-(3,5-difluorophenyl)-3-propan-2-ylpyrazole-1-carboxylate?
The InChIKey is DJBJXSCSVBUMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F5N4O2/c1-8(2)13-12(9-3-10(17)5-11(18)4-9)14(23-7-22)25(24-13)15(26)27-6-16(19,20)21/h3-5,7-8H,6H2,1-2H3,(H2,22,23).
What are the key properties of 2,2,2-trifluoroethyl 5-[(Z)-aminomethylideneamino]-4-(3,5-difluorophenyl)-3-propan-2-ylpyrazole-1-carboxylate?
2,2,2-trifluoroethyl 5-[(Z)-aminomethylideneamino]-4-(3,5-difluorophenyl)-3-propan-2-ylpyrazole-1-carboxylate has a molecular weight of 390.31 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 5-[(Z)-aminomethylideneamino]-4-(3,5-difluorophenyl)-3-propan-2-ylpyrazole-1-carboxylate is sourced from PubChem (CID 171806689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).