N-ethyl-N-[1-[(1E,2E,4Z)-1-hydroxyiminohexa-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-3-(2,2,2-trifluoroethylsulfinyl)propanamide

C17H23F3N4O3S — CID 118043479

IUPACN-ethyl-N-[1-[(1E,2E,4Z)-1-hydroxyiminohexa-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-3-(2,2,2-trifluoroethylsulfinyl)propanamide
SMILESC/C=C\C=C(/C=N/O)n1cc(N(CC)C(=O)CCS(=O)CC(F)(F)F)c(C)n1
InChIInChI=1S/C17H23F3N4O3S/c1-4-6-7-14(10-21-26)24-11-15(13(3)22-24)23(5-2)16(25)8-9-28(27)12-17(18,19)20/h4,6-7,10-11,26H,5,8-9,12H2,1-3H3/b6-4-,14-7+,21-10+
InChIKeyYNXHVHJRNSQYJY-LPMKRUOLSA-N
MW420.46 g/mol
LogP3.12
Rot. Bonds9

About N-ethyl-N-[1-[(1E,2E,4Z)-1-hydroxyiminohexa-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-3-(2,2,2-trifluoroethylsulfinyl)propanamide

N-ethyl-N-[1-[(1E,2E,4Z)-1-hydroxyiminohexa-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-3-(2,2,2-trifluoroethylsulfinyl)propanamide (PubChem CID 118043479) has the molecular formula C17H23F3N4O3S and a molecular weight of 420.46 g/mol. Its IUPAC name is N-ethyl-N-[1-[(1E,2E,4Z)-1-hydroxyiminohexa-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-3-(2,2,2-trifluoroethylsulfinyl)propanamide.

Molecular Properties

Compound NameN-ethyl-N-[1-[(1E,2E,4Z)-1-hydroxyiminohexa-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-3-(2,2,2-trifluoroethylsulfinyl)propanamide
PubChem CID118043479
Molecular FormulaC17H23F3N4O3S
Molecular Weight420.46 g/mol
Exact Mass420.14
IUPAC NameN-ethyl-N-[1-[(1E,2E,4Z)-1-hydroxyiminohexa-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-3-(2,2,2-trifluoroethylsulfinyl)propanamide
SMILESC/C=C\C=C(/C=N/O)n1cc(N(CC)C(=O)CCS(=O)CC(F)(F)F)c(C)n1
InChIInChI=1S/C17H23F3N4O3S/c1-4-6-7-14(10-21-26)24-11-15(13(3)22-24)23(5-2)16(25)8-9-28(27)12-17(18,19)20/h4,6-7,10-11,26H,5,8-9,12H2,1-3H3/b6-4-,14-7+,21-10+
InChIKeyYNXHVHJRNSQYJY-LPMKRUOLSA-N
XLogP3.12
TPSA87.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[1-[(1E,2E,4Z)-1-hydroxyiminohexa-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-3-(2,2,2-trifluoroethylsulfinyl)propanamide?
The IUPAC name of N-ethyl-N-[1-[(1E,2E,4Z)-1-hydroxyiminohexa-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-3-(2,2,2-trifluoroethylsulfinyl)propanamide (CID 118043479) is N-ethyl-N-[1-[(1E,2E,4Z)-1-hydroxyiminohexa-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-3-(2,2,2-trifluoroethylsulfinyl)propanamide.
What is the SMILES notation for N-ethyl-N-[1-[(1E,2E,4Z)-1-hydroxyiminohexa-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-3-(2,2,2-trifluoroethylsulfinyl)propanamide?
The canonical SMILES for N-ethyl-N-[1-[(1E,2E,4Z)-1-hydroxyiminohexa-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-3-(2,2,2-trifluoroethylsulfinyl)propanamide is C/C=C\C=C(/C=N/O)n1cc(N(CC)C(=O)CCS(=O)CC(F)(F)F)c(C)n1.
What is the InChIKey of N-ethyl-N-[1-[(1E,2E,4Z)-1-hydroxyiminohexa-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-3-(2,2,2-trifluoroethylsulfinyl)propanamide?
The InChIKey is YNXHVHJRNSQYJY-LPMKRUOLSA-N. The full InChI is InChI=1S/C17H23F3N4O3S/c1-4-6-7-14(10-21-26)24-11-15(13(3)22-24)23(5-2)16(25)8-9-28(27)12-17(18,19)20/h4,6-7,10-11,26H,5,8-9,12H2,1-3H3/b6-4-,14-7+,21-10+.
What are the key properties of N-ethyl-N-[1-[(1E,2E,4Z)-1-hydroxyiminohexa-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-3-(2,2,2-trifluoroethylsulfinyl)propanamide?
N-ethyl-N-[1-[(1E,2E,4Z)-1-hydroxyiminohexa-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-3-(2,2,2-trifluoroethylsulfinyl)propanamide has a molecular weight of 420.46 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[1-[(1E,2E,4Z)-1-hydroxyiminohexa-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-3-(2,2,2-trifluoroethylsulfinyl)propanamide is sourced from PubChem (CID 118043479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).