N-[3-chloro-1-[(1E,3Z)-4-(ethylideneamino)buta-1,3-dienyl]pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide

C17H22ClF3N4OS — CID 163803619

IUPACN-[3-chloro-1-[(1E,3Z)-4-(ethylideneamino)buta-1,3-dienyl]pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
SMILESC/C=N/C=C\C=C\n1cc(N(CC)C(=O)CCSCCC(F)(F)F)c(Cl)n1
InChIInChI=1S/C17H22ClF3N4OS/c1-3-22-9-5-6-10-24-13-14(16(18)23-24)25(4-2)15(26)7-11-27-12-8-17(19,20)21/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3/b9-5-,10-6+,22-3+
InChIKeyNHCGDQKWIRGINM-KKJJHAKJSA-N
MW422.90 g/mol
LogP5.04
Rot. Bonds10

About N-[3-chloro-1-[(1E,3Z)-4-(ethylideneamino)buta-1,3-dienyl]pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide

N-[3-chloro-1-[(1E,3Z)-4-(ethylideneamino)buta-1,3-dienyl]pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide (PubChem CID 163803619) has the molecular formula C17H22ClF3N4OS and a molecular weight of 422.90 g/mol. Its IUPAC name is N-[3-chloro-1-[(1E,3Z)-4-(ethylideneamino)buta-1,3-dienyl]pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide.

Molecular Properties

Compound NameN-[3-chloro-1-[(1E,3Z)-4-(ethylideneamino)buta-1,3-dienyl]pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
PubChem CID163803619
Molecular FormulaC17H22ClF3N4OS
Molecular Weight422.90 g/mol
Exact Mass422.12
IUPAC NameN-[3-chloro-1-[(1E,3Z)-4-(ethylideneamino)buta-1,3-dienyl]pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
SMILESC/C=N/C=C\C=C\n1cc(N(CC)C(=O)CCSCCC(F)(F)F)c(Cl)n1
InChIInChI=1S/C17H22ClF3N4OS/c1-3-22-9-5-6-10-24-13-14(16(18)23-24)25(4-2)15(26)7-11-27-12-8-17(19,20)21/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3/b9-5-,10-6+,22-3+
InChIKeyNHCGDQKWIRGINM-KKJJHAKJSA-N
XLogP5.04
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.90
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-1-[(1E,3Z)-4-(ethylideneamino)buta-1,3-dienyl]pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
The IUPAC name of N-[3-chloro-1-[(1E,3Z)-4-(ethylideneamino)buta-1,3-dienyl]pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide (CID 163803619) is N-[3-chloro-1-[(1E,3Z)-4-(ethylideneamino)buta-1,3-dienyl]pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide.
What is the SMILES notation for N-[3-chloro-1-[(1E,3Z)-4-(ethylideneamino)buta-1,3-dienyl]pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
The canonical SMILES for N-[3-chloro-1-[(1E,3Z)-4-(ethylideneamino)buta-1,3-dienyl]pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide is C/C=N/C=C\C=C\n1cc(N(CC)C(=O)CCSCCC(F)(F)F)c(Cl)n1.
What is the InChIKey of N-[3-chloro-1-[(1E,3Z)-4-(ethylideneamino)buta-1,3-dienyl]pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
The InChIKey is NHCGDQKWIRGINM-KKJJHAKJSA-N. The full InChI is InChI=1S/C17H22ClF3N4OS/c1-3-22-9-5-6-10-24-13-14(16(18)23-24)25(4-2)15(26)7-11-27-12-8-17(19,20)21/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3/b9-5-,10-6+,22-3+.
What are the key properties of N-[3-chloro-1-[(1E,3Z)-4-(ethylideneamino)buta-1,3-dienyl]pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
N-[3-chloro-1-[(1E,3Z)-4-(ethylideneamino)buta-1,3-dienyl]pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide has a molecular weight of 422.90 g/mol, XLogP of 5.04, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-1-[(1E,3Z)-4-(ethylideneamino)buta-1,3-dienyl]pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide is sourced from PubChem (CID 163803619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).