S-[(E)-3-chloroprop-2-enyl] 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxan-2-yl)pyrazole-1-carbothioate

C19H20ClFN4O2S — CID 171806702

IUPACS-[(E)-3-chloroprop-2-enyl] 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxan-2-yl)pyrazole-1-carbothioate
SMILESN/C=N\c1c(-c2ccc(F)cc2)c(C2CCCCO2)nn1C(=O)SC/C=C/Cl
InChIInChI=1S/C19H20ClFN4O2S/c20-9-3-11-28-19(26)25-18(23-12-22)16(13-5-7-14(21)8-6-13)17(24-25)15-4-1-2-10-27-15/h3,5-9,12,15H,1-2,4,10-11H2,(H2,22,23)/b9-3+
InChIKeyOFQZTOOAEABTDE-YCRREMRBSA-N
MW422.91 g/mol
LogP5.00
Rot. Bonds5

About S-[(E)-3-chloroprop-2-enyl] 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxan-2-yl)pyrazole-1-carbothioate

S-[(E)-3-chloroprop-2-enyl] 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxan-2-yl)pyrazole-1-carbothioate (PubChem CID 171806702) has the molecular formula C19H20ClFN4O2S and a molecular weight of 422.91 g/mol. Its IUPAC name is S-[(E)-3-chloroprop-2-enyl] 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxan-2-yl)pyrazole-1-carbothioate.

Molecular Properties

Compound NameS-[(E)-3-chloroprop-2-enyl] 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxan-2-yl)pyrazole-1-carbothioate
PubChem CID171806702
Molecular FormulaC19H20ClFN4O2S
Molecular Weight422.91 g/mol
Exact Mass422.10
IUPAC NameS-[(E)-3-chloroprop-2-enyl] 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxan-2-yl)pyrazole-1-carbothioate
SMILESN/C=N\c1c(-c2ccc(F)cc2)c(C2CCCCO2)nn1C(=O)SC/C=C/Cl
InChIInChI=1S/C19H20ClFN4O2S/c20-9-3-11-28-19(26)25-18(23-12-22)16(13-5-7-14(21)8-6-13)17(24-25)15-4-1-2-10-27-15/h3,5-9,12,15H,1-2,4,10-11H2,(H2,22,23)/b9-3+
InChIKeyOFQZTOOAEABTDE-YCRREMRBSA-N
XLogP5.00
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.91
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', '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
8-(4-chlorophenyl)-2-(2,2-difluoroethylsulfanyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806567
8-(4-fluorophenyl)-7-morpholin-2-yl-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806576
2-methylsulfinyl-7-(1-phenylmethoxyethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806580
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-(4-fluorophenyl)-7-(oxan-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806635
8-(4-fluorophenyl)-7-(oxolan-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806662
8-(4-fluorophenyl)-7-(1,4-oxazepan-2-yl)-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806707
2,2-difluoroethyl 5-[(Z)-aminomethylideneamino]-3-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate
CID 171806714
8-(4-fluorophenyl)-7-(oxan-2-yl)-2-(2,3,3-trifluoroprop-2-enylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806720

Frequently Asked Questions

What is the IUPAC name of S-[(E)-3-chloroprop-2-enyl] 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxan-2-yl)pyrazole-1-carbothioate?
The IUPAC name of S-[(E)-3-chloroprop-2-enyl] 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxan-2-yl)pyrazole-1-carbothioate (CID 171806702) is S-[(E)-3-chloroprop-2-enyl] 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxan-2-yl)pyrazole-1-carbothioate.
What is the SMILES notation for S-[(E)-3-chloroprop-2-enyl] 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxan-2-yl)pyrazole-1-carbothioate?
The canonical SMILES for S-[(E)-3-chloroprop-2-enyl] 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxan-2-yl)pyrazole-1-carbothioate is N/C=N\c1c(-c2ccc(F)cc2)c(C2CCCCO2)nn1C(=O)SC/C=C/Cl.
What is the InChIKey of S-[(E)-3-chloroprop-2-enyl] 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxan-2-yl)pyrazole-1-carbothioate?
The InChIKey is OFQZTOOAEABTDE-YCRREMRBSA-N. The full InChI is InChI=1S/C19H20ClFN4O2S/c20-9-3-11-28-19(26)25-18(23-12-22)16(13-5-7-14(21)8-6-13)17(24-25)15-4-1-2-10-27-15/h3,5-9,12,15H,1-2,4,10-11H2,(H2,22,23)/b9-3+.
What are the key properties of S-[(E)-3-chloroprop-2-enyl] 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxan-2-yl)pyrazole-1-carbothioate?
S-[(E)-3-chloroprop-2-enyl] 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxan-2-yl)pyrazole-1-carbothioate has a molecular weight of 422.91 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-3-chloroprop-2-enyl] 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-(oxan-2-yl)pyrazole-1-carbothioate is sourced from PubChem (CID 171806702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).