N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-ethyl-3-(3,3,4,4,5,5,5-heptafluoropentylsulfanyl)propanamide

C19H22ClF7N4OS — CID 130450409

IUPACN-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-ethyl-3-(3,3,4,4,5,5,5-heptafluoropentylsulfanyl)propanamide
SMILESC=N/C=C\C=C(/C)n1cc(N(CC)C(=O)CCSCCC(F)(F)C(F)(F)C(F)(F)F)c(Cl)n1
InChIInChI=1S/C19H22ClF7N4OS/c1-4-30(14-12-31(29-16(14)20)13(2)6-5-9-28-3)15(32)7-10-33-11-8-17(21,22)18(23,24)19(25,26)27/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3/b9-5-,13-6+
InChIKeyBHVFYRSSNVGAKW-PPYHSCCKSA-N
MW522.92 g/mol
LogP6.31
Rot. Bonds12

About N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-ethyl-3-(3,3,4,4,5,5,5-heptafluoropentylsulfanyl)propanamide

N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-ethyl-3-(3,3,4,4,5,5,5-heptafluoropentylsulfanyl)propanamide (PubChem CID 130450409) has the molecular formula C19H22ClF7N4OS and a molecular weight of 522.92 g/mol. Its IUPAC name is N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-ethyl-3-(3,3,4,4,5,5,5-heptafluoropentylsulfanyl)propanamide.

Molecular Properties

Compound NameN-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-ethyl-3-(3,3,4,4,5,5,5-heptafluoropentylsulfanyl)propanamide
PubChem CID130450409
Molecular FormulaC19H22ClF7N4OS
Molecular Weight522.92 g/mol
Exact Mass522.11
IUPAC NameN-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-ethyl-3-(3,3,4,4,5,5,5-heptafluoropentylsulfanyl)propanamide
SMILESC=N/C=C\C=C(/C)n1cc(N(CC)C(=O)CCSCCC(F)(F)C(F)(F)C(F)(F)F)c(Cl)n1
InChIInChI=1S/C19H22ClF7N4OS/c1-4-30(14-12-31(29-16(14)20)13(2)6-5-9-28-3)15(32)7-10-33-11-8-17(21,22)18(23,24)19(25,26)27/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3/b9-5-,13-6+
InChIKeyBHVFYRSSNVGAKW-PPYHSCCKSA-N
XLogP6.31
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.92
LogP ≤ 56.31
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': 'Perfluorinated_chain', '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-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-ethyl-3-(3,3,4,4,5,5,5-heptafluoropentylsulfanyl)propanamide?
The IUPAC name of N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-ethyl-3-(3,3,4,4,5,5,5-heptafluoropentylsulfanyl)propanamide (CID 130450409) is N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-ethyl-3-(3,3,4,4,5,5,5-heptafluoropentylsulfanyl)propanamide.
What is the SMILES notation for N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-ethyl-3-(3,3,4,4,5,5,5-heptafluoropentylsulfanyl)propanamide?
The canonical SMILES for N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-ethyl-3-(3,3,4,4,5,5,5-heptafluoropentylsulfanyl)propanamide is C=N/C=C\C=C(/C)n1cc(N(CC)C(=O)CCSCCC(F)(F)C(F)(F)C(F)(F)F)c(Cl)n1.
What is the InChIKey of N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-ethyl-3-(3,3,4,4,5,5,5-heptafluoropentylsulfanyl)propanamide?
The InChIKey is BHVFYRSSNVGAKW-PPYHSCCKSA-N. The full InChI is InChI=1S/C19H22ClF7N4OS/c1-4-30(14-12-31(29-16(14)20)13(2)6-5-9-28-3)15(32)7-10-33-11-8-17(21,22)18(23,24)19(25,26)27/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3/b9-5-,13-6+.
What are the key properties of N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-ethyl-3-(3,3,4,4,5,5,5-heptafluoropentylsulfanyl)propanamide?
N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-ethyl-3-(3,3,4,4,5,5,5-heptafluoropentylsulfanyl)propanamide has a molecular weight of 522.92 g/mol, XLogP of 6.31, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-ethyl-3-(3,3,4,4,5,5,5-heptafluoropentylsulfanyl)propanamide is sourced from PubChem (CID 130450409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).