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

C15H12F6N4O2 — CID 171806578

IUPAC1,1,1-trifluoropropan-2-yl 5-[(Z)-aminomethylideneamino]-3-methyl-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)C(F)(F)F)c(/N=C\N)c1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H12F6N4O2/c1-6-11(8-3-9(16)12(18)10(17)4-8)13(23-5-22)25(24-6)14(26)27-7(2)15(19,20)21/h3-5,7H,1-2H3,(H2,22,23)
InChIKeyATHNGMUKPJMSRS-UHFFFAOYSA-N
MW394.28 g/mol
LogP3.83
Rot. Bonds3

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

1,1,1-trifluoropropan-2-yl 5-[(Z)-aminomethylideneamino]-3-methyl-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate (PubChem CID 171806578) has the molecular formula C15H12F6N4O2 and a molecular weight of 394.28 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 5-[(Z)-aminomethylideneamino]-3-methyl-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 5-[(Z)-aminomethylideneamino]-3-methyl-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate
PubChem CID171806578
Molecular FormulaC15H12F6N4O2
Molecular Weight394.28 g/mol
Exact Mass394.09
IUPAC Name1,1,1-trifluoropropan-2-yl 5-[(Z)-aminomethylideneamino]-3-methyl-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)C(F)(F)F)c(/N=C\N)c1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H12F6N4O2/c1-6-11(8-3-9(16)12(18)10(17)4-8)13(23-5-22)25(24-6)14(26)27-7(2)15(19,20)21/h3-5,7H,1-2H3,(H2,22,23)
InChIKeyATHNGMUKPJMSRS-UHFFFAOYSA-N
XLogP3.83
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 53.83
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
3-Amino-5-(4-trifluoromethyl-phenyl)-pyrazole-1-carboxylic acid tert-butyl ester
CID 67188592
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
(3,3-difluorocyclobutyl) N-[3-[(4-fluorophenyl)methyl]-1-methylpyrazol-5-yl]carbamate
CID 169169485
2,2-difluoroethyl N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-phenylpyrazol-5-yl]carbamate
CID 169169625
(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
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
7-tert-butyl-2-ethoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806545
prop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(3,4-difluorophenyl)-3-propan-2-ylpyrazole-1-carboxylate
CID 171806554
S-(2,2,3,3,3-pentafluoropropyl) 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-propan-2-ylpyrazole-1-carbothioate
CID 171806557

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 5-[(Z)-aminomethylideneamino]-3-methyl-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 5-[(Z)-aminomethylideneamino]-3-methyl-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate (CID 171806578) is 1,1,1-trifluoropropan-2-yl 5-[(Z)-aminomethylideneamino]-3-methyl-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 5-[(Z)-aminomethylideneamino]-3-methyl-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 5-[(Z)-aminomethylideneamino]-3-methyl-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate is Cc1nn(C(=O)OC(C)C(F)(F)F)c(/N=C\N)c1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 5-[(Z)-aminomethylideneamino]-3-methyl-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate?
The InChIKey is ATHNGMUKPJMSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6N4O2/c1-6-11(8-3-9(16)12(18)10(17)4-8)13(23-5-22)25(24-6)14(26)27-7(2)15(19,20)21/h3-5,7H,1-2H3,(H2,22,23).
What are the key properties of 1,1,1-trifluoropropan-2-yl 5-[(Z)-aminomethylideneamino]-3-methyl-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate?
1,1,1-trifluoropropan-2-yl 5-[(Z)-aminomethylideneamino]-3-methyl-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate has a molecular weight of 394.28 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 5-[(Z)-aminomethylideneamino]-3-methyl-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate is sourced from PubChem (CID 171806578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).