2,2,2-trifluoroethyl 5-[(Z)-aminomethylideneamino]-3-propan-2-yl-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate

C16H14F6N4O2 — CID 171806709

IUPAC2,2,2-trifluoroethyl 5-[(Z)-aminomethylideneamino]-3-propan-2-yl-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate
SMILESCC(C)c1nn(C(=O)OCC(F)(F)F)c(/N=C\N)c1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H14F6N4O2/c1-7(2)13-11(8-3-9(17)12(19)10(18)4-8)14(24-6-23)26(25-13)15(27)28-5-16(20,21)22/h3-4,6-7H,5H2,1-2H3,(H2,23,24)
InChIKeyGQONNYKNKNSSAQ-UHFFFAOYSA-N
MW408.30 g/mol
LogP4.26
Rot. Bonds4

About 2,2,2-trifluoroethyl 5-[(Z)-aminomethylideneamino]-3-propan-2-yl-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate

2,2,2-trifluoroethyl 5-[(Z)-aminomethylideneamino]-3-propan-2-yl-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate (PubChem CID 171806709) has the molecular formula C16H14F6N4O2 and a molecular weight of 408.30 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 5-[(Z)-aminomethylideneamino]-3-propan-2-yl-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 5-[(Z)-aminomethylideneamino]-3-propan-2-yl-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate
PubChem CID171806709
Molecular FormulaC16H14F6N4O2
Molecular Weight408.30 g/mol
Exact Mass408.10
IUPAC Name2,2,2-trifluoroethyl 5-[(Z)-aminomethylideneamino]-3-propan-2-yl-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate
SMILESCC(C)c1nn(C(=O)OCC(F)(F)F)c(/N=C\N)c1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H14F6N4O2/c1-7(2)13-11(8-3-9(17)12(19)10(18)4-8)14(24-6-23)26(25-13)15(27)28-5-16(20,21)22/h3-4,6-7H,5H2,1-2H3,(H2,23,24)
InChIKeyGQONNYKNKNSSAQ-UHFFFAOYSA-N
XLogP4.26
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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]-3-propan-2-yl-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 5-[(Z)-aminomethylideneamino]-3-propan-2-yl-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate (CID 171806709) is 2,2,2-trifluoroethyl 5-[(Z)-aminomethylideneamino]-3-propan-2-yl-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 5-[(Z)-aminomethylideneamino]-3-propan-2-yl-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 5-[(Z)-aminomethylideneamino]-3-propan-2-yl-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate is CC(C)c1nn(C(=O)OCC(F)(F)F)c(/N=C\N)c1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2,2,2-trifluoroethyl 5-[(Z)-aminomethylideneamino]-3-propan-2-yl-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate?
The InChIKey is GQONNYKNKNSSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F6N4O2/c1-7(2)13-11(8-3-9(17)12(19)10(18)4-8)14(24-6-23)26(25-13)15(27)28-5-16(20,21)22/h3-4,6-7H,5H2,1-2H3,(H2,23,24).
What are the key properties of 2,2,2-trifluoroethyl 5-[(Z)-aminomethylideneamino]-3-propan-2-yl-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate?
2,2,2-trifluoroethyl 5-[(Z)-aminomethylideneamino]-3-propan-2-yl-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate has a molecular weight of 408.30 g/mol, XLogP of 4.26, 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]-3-propan-2-yl-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate is sourced from PubChem (CID 171806709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).