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

C15H18ClF3N4OS — CID 130450463

IUPACN-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-(3,3,3-trifluoropropylsulfanyl)propanamide
SMILESC=N/C=C\C=C(/C)n1cc(NC(=O)CCSCCC(F)(F)F)c(Cl)n1
InChIInChI=1S/C15H18ClF3N4OS/c1-11(4-3-7-20-2)23-10-12(14(16)22-23)21-13(24)5-8-25-9-6-15(17,18)19/h3-4,7,10H,2,5-6,8-9H2,1H3,(H,21,24)/b7-3-,11-4+
InChIKeyZUOIQWUNDZWZDJ-VGQHJLIWSA-N
MW394.85 g/mol
LogP4.63
Rot. Bonds9

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

N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-(3,3,3-trifluoropropylsulfanyl)propanamide (PubChem CID 130450463) has the molecular formula C15H18ClF3N4OS and a molecular weight of 394.85 g/mol. Its IUPAC name is N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-(3,3,3-trifluoropropylsulfanyl)propanamide.

Molecular Properties

Compound NameN-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-(3,3,3-trifluoropropylsulfanyl)propanamide
PubChem CID130450463
Molecular FormulaC15H18ClF3N4OS
Molecular Weight394.85 g/mol
Exact Mass394.08
IUPAC NameN-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-(3,3,3-trifluoropropylsulfanyl)propanamide
SMILESC=N/C=C\C=C(/C)n1cc(NC(=O)CCSCCC(F)(F)F)c(Cl)n1
InChIInChI=1S/C15H18ClF3N4OS/c1-11(4-3-7-20-2)23-10-12(14(16)22-23)21-13(24)5-8-25-9-6-15(17,18)19/h3-4,7,10H,2,5-6,8-9H2,1H3,(H,21,24)/b7-3-,11-4+
InChIKeyZUOIQWUNDZWZDJ-VGQHJLIWSA-N
XLogP4.63
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.85
LogP ≤ 54.63
H-Bond Donors ≤ 51
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-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
The IUPAC name of N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-(3,3,3-trifluoropropylsulfanyl)propanamide (CID 130450463) is N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-(3,3,3-trifluoropropylsulfanyl)propanamide.
What is the SMILES notation for N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
The canonical SMILES for N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-(3,3,3-trifluoropropylsulfanyl)propanamide is C=N/C=C\C=C(/C)n1cc(NC(=O)CCSCCC(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]-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
The InChIKey is ZUOIQWUNDZWZDJ-VGQHJLIWSA-N. The full InChI is InChI=1S/C15H18ClF3N4OS/c1-11(4-3-7-20-2)23-10-12(14(16)22-23)21-13(24)5-8-25-9-6-15(17,18)19/h3-4,7,10H,2,5-6,8-9H2,1H3,(H,21,24)/b7-3-,11-4+.
What are the key properties of N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-(3,3,3-trifluoropropylsulfanyl)propanamide has a molecular weight of 394.85 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 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]-3-(3,3,3-trifluoropropylsulfanyl)propanamide is sourced from PubChem (CID 130450463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).