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

C17H21ClF2N4OS — CID 130450460

IUPACN-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-(1,1-difluoroprop-2-enylsulfanyl)-N-ethylpropanamide
SMILESC=CC(F)(F)SCCC(=O)N(CC)c1cn(/C(C)=C/C=C\N=C)nc1Cl
InChIInChI=1S/C17H21ClF2N4OS/c1-5-17(19,20)26-11-9-15(25)23(6-2)14-12-24(22-16(14)18)13(3)8-7-10-21-4/h5,7-8,10,12H,1,4,6,9,11H2,2-3H3/b10-7-,13-8+
InChIKeyWSEUNMIWAYXFOS-DOLWDEDMSA-N
MW402.90 g/mol
LogP4.87
Rot. Bonds10

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

N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-(1,1-difluoroprop-2-enylsulfanyl)-N-ethylpropanamide (PubChem CID 130450460) has the molecular formula C17H21ClF2N4OS and a molecular weight of 402.90 g/mol. Its IUPAC name is N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-(1,1-difluoroprop-2-enylsulfanyl)-N-ethylpropanamide.

Molecular Properties

Compound NameN-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-(1,1-difluoroprop-2-enylsulfanyl)-N-ethylpropanamide
PubChem CID130450460
Molecular FormulaC17H21ClF2N4OS
Molecular Weight402.90 g/mol
Exact Mass402.11
IUPAC NameN-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-(1,1-difluoroprop-2-enylsulfanyl)-N-ethylpropanamide
SMILESC=CC(F)(F)SCCC(=O)N(CC)c1cn(/C(C)=C/C=C\N=C)nc1Cl
InChIInChI=1S/C17H21ClF2N4OS/c1-5-17(19,20)26-11-9-15(25)23(6-2)14-12-24(22-16(14)18)13(3)8-7-10-21-4/h5,7-8,10,12H,1,4,6,9,11H2,2-3H3/b10-7-,13-8+
InChIKeyWSEUNMIWAYXFOS-DOLWDEDMSA-N
XLogP4.87
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(1,1-difluoroprop-2-enylsulfanyl)-N-ethylpropanamide?
The IUPAC name of N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-(1,1-difluoroprop-2-enylsulfanyl)-N-ethylpropanamide (CID 130450460) is N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-(1,1-difluoroprop-2-enylsulfanyl)-N-ethylpropanamide.
What is the SMILES notation for N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-(1,1-difluoroprop-2-enylsulfanyl)-N-ethylpropanamide?
The canonical SMILES for N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-(1,1-difluoroprop-2-enylsulfanyl)-N-ethylpropanamide is C=CC(F)(F)SCCC(=O)N(CC)c1cn(/C(C)=C/C=C\N=C)nc1Cl.
What is the InChIKey of N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-(1,1-difluoroprop-2-enylsulfanyl)-N-ethylpropanamide?
The InChIKey is WSEUNMIWAYXFOS-DOLWDEDMSA-N. The full InChI is InChI=1S/C17H21ClF2N4OS/c1-5-17(19,20)26-11-9-15(25)23(6-2)14-12-24(22-16(14)18)13(3)8-7-10-21-4/h5,7-8,10,12H,1,4,6,9,11H2,2-3H3/b10-7-,13-8+.
What are the key properties of N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-(1,1-difluoroprop-2-enylsulfanyl)-N-ethylpropanamide?
N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-(1,1-difluoroprop-2-enylsulfanyl)-N-ethylpropanamide has a molecular weight of 402.90 g/mol, XLogP of 4.87, 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-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-(1,1-difluoroprop-2-enylsulfanyl)-N-ethylpropanamide is sourced from PubChem (CID 130450460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).