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

C18H17F5N4O3 — CID 171806714

IUPAC2,2-difluoroethyl 5-[(Z)-aminomethylideneamino]-3-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate
SMILESN/C=N\c1c(-c2cc(F)c(F)c(F)c2)c(C2CCCCO2)nn1C(=O)OCC(F)F
InChIInChI=1S/C18H17F5N4O3/c19-10-5-9(6-11(20)15(10)23)14-16(12-3-1-2-4-29-12)26-27(17(14)25-8-24)18(28)30-7-13(21)22/h5-6,8,12-13H,1-4,7H2,(H2,24,25)
InChIKeyAAOCMVJIVIUVBD-UHFFFAOYSA-N
MW432.35 g/mol
LogP4.08
Rot. Bonds5

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

2,2-difluoroethyl 5-[(Z)-aminomethylideneamino]-3-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate (PubChem CID 171806714) has the molecular formula C18H17F5N4O3 and a molecular weight of 432.35 g/mol. Its IUPAC name is 2,2-difluoroethyl 5-[(Z)-aminomethylideneamino]-3-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 5-[(Z)-aminomethylideneamino]-3-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate
PubChem CID171806714
Molecular FormulaC18H17F5N4O3
Molecular Weight432.35 g/mol
Exact Mass432.12
IUPAC Name2,2-difluoroethyl 5-[(Z)-aminomethylideneamino]-3-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate
SMILESN/C=N\c1c(-c2cc(F)c(F)c(F)c2)c(C2CCCCO2)nn1C(=O)OCC(F)F
InChIInChI=1S/C18H17F5N4O3/c19-10-5-9(6-11(20)15(10)23)14-16(12-3-1-2-4-29-12)26-27(17(14)25-8-24)18(28)30-7-13(21)22/h5-6,8,12-13H,1-4,7H2,(H2,24,25)
InChIKeyAAOCMVJIVIUVBD-UHFFFAOYSA-N
XLogP4.08
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-methylsulfanyl-7-[(1S)-1-phenylmethoxyethyl]-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806551
2-methylsulfanyl-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806552
1,1,1-trifluoropropan-2-yl 5-[(Z)-aminomethylideneamino]-3-methyl-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate
CID 171806578
2-(2,2-difluoroethoxy)-7-(oxan-2-yl)-8-[(3E,5Z)-5,6,7-trifluorohepta-1,3,5-trien-3-yl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806586
2-ethoxy-7-(oxan-2-yl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806601
S-prop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxolan-2-yl)pyrazole-1-carbothioate
CID 171806620
8-(4-fluorophenyl)-2-(2-fluoroprop-2-enylsulfanyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806634
8-(3-chloro-4,5-difluorophenyl)-7-(oxan-2-yl)-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806637
2,2,2-trifluoroethyl 5-[(Z)-aminomethylideneamino]-4-(3,5-difluorophenyl)-3-propan-2-ylpyrazole-1-carboxylate
CID 171806689
S-[(E)-3-chloroprop-2-enyl] 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxan-2-yl)pyrazole-1-carbothioate
CID 171806702
7-(1-phenylmethoxyethyl)-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806708
2,2,2-trifluoroethyl 5-[(Z)-aminomethylideneamino]-3-propan-2-yl-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate
CID 171806709

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 5-[(Z)-aminomethylideneamino]-3-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate?
The IUPAC name of 2,2-difluoroethyl 5-[(Z)-aminomethylideneamino]-3-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate (CID 171806714) is 2,2-difluoroethyl 5-[(Z)-aminomethylideneamino]-3-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 5-[(Z)-aminomethylideneamino]-3-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 5-[(Z)-aminomethylideneamino]-3-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate is N/C=N\c1c(-c2cc(F)c(F)c(F)c2)c(C2CCCCO2)nn1C(=O)OCC(F)F.
What is the InChIKey of 2,2-difluoroethyl 5-[(Z)-aminomethylideneamino]-3-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate?
The InChIKey is AAOCMVJIVIUVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5N4O3/c19-10-5-9(6-11(20)15(10)23)14-16(12-3-1-2-4-29-12)26-27(17(14)25-8-24)18(28)30-7-13(21)22/h5-6,8,12-13H,1-4,7H2,(H2,24,25).
What are the key properties of 2,2-difluoroethyl 5-[(Z)-aminomethylideneamino]-3-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate?
2,2-difluoroethyl 5-[(Z)-aminomethylideneamino]-3-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate has a molecular weight of 432.35 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 5-[(Z)-aminomethylideneamino]-3-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate is sourced from PubChem (CID 171806714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).