N-(3-chloro-1-phenylpyrazol-4-yl)-3-(4,4-difluorobut-3-enylsulfanyl)-N-ethylpropanamide

C18H20ClF2N3OS — CID 130439422

IUPACN-(3-chloro-1-phenylpyrazol-4-yl)-3-(4,4-difluorobut-3-enylsulfanyl)-N-ethylpropanamide
SMILESCCN(C(=O)CCSCCC=C(F)F)c1cn(-c2ccccc2)nc1Cl
InChIInChI=1S/C18H20ClF2N3OS/c1-2-23(17(25)10-12-26-11-6-9-16(20)21)15-13-24(22-18(15)19)14-7-4-3-5-8-14/h3-5,7-9,13H,2,6,10-12H2,1H3
InChIKeyPSANXGWVUVXHNG-UHFFFAOYSA-N
MW399.89 g/mol
LogP5.17
Rot. Bonds9

About N-(3-chloro-1-phenylpyrazol-4-yl)-3-(4,4-difluorobut-3-enylsulfanyl)-N-ethylpropanamide

N-(3-chloro-1-phenylpyrazol-4-yl)-3-(4,4-difluorobut-3-enylsulfanyl)-N-ethylpropanamide (PubChem CID 130439422) has the molecular formula C18H20ClF2N3OS and a molecular weight of 399.89 g/mol. Its IUPAC name is N-(3-chloro-1-phenylpyrazol-4-yl)-3-(4,4-difluorobut-3-enylsulfanyl)-N-ethylpropanamide.

Molecular Properties

Compound NameN-(3-chloro-1-phenylpyrazol-4-yl)-3-(4,4-difluorobut-3-enylsulfanyl)-N-ethylpropanamide
PubChem CID130439422
Molecular FormulaC18H20ClF2N3OS
Molecular Weight399.89 g/mol
Exact Mass399.10
IUPAC NameN-(3-chloro-1-phenylpyrazol-4-yl)-3-(4,4-difluorobut-3-enylsulfanyl)-N-ethylpropanamide
SMILESCCN(C(=O)CCSCCC=C(F)F)c1cn(-c2ccccc2)nc1Cl
InChIInChI=1S/C18H20ClF2N3OS/c1-2-23(17(25)10-12-26-11-6-9-16(20)21)15-13-24(22-18(15)19)14-7-4-3-5-8-14/h3-5,7-9,13H,2,6,10-12H2,1H3
InChIKeyPSANXGWVUVXHNG-UHFFFAOYSA-N
XLogP5.17
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.89
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfanyl)propanamide
CID 118027967
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanylpropanamide
CID 86700615
N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropyldisulfanyl)propanamide
CID 141451030
N-[3-chloro-1-(5-fluoro-1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfanyl)propanamide
CID 118024161
N-[3-chloro-1-(5-fluoro-1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide
CID 118026997
[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-propylcarbamic acid
CID 118023775
N-[3-chloro-1-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide
CID 118027521
N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methylsulfonylacetamide
CID 123561075
(E)-N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobut-2-enamide
CID 118023790
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(2-oxopyrrolidin-1-yl)propanamide
CID 118023676
N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobutanamide
CID 118023947
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-phenylsulfanylprop-2-enamide
CID 123903627

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-1-phenylpyrazol-4-yl)-3-(4,4-difluorobut-3-enylsulfanyl)-N-ethylpropanamide?
The IUPAC name of N-(3-chloro-1-phenylpyrazol-4-yl)-3-(4,4-difluorobut-3-enylsulfanyl)-N-ethylpropanamide (CID 130439422) is N-(3-chloro-1-phenylpyrazol-4-yl)-3-(4,4-difluorobut-3-enylsulfanyl)-N-ethylpropanamide.
What is the SMILES notation for N-(3-chloro-1-phenylpyrazol-4-yl)-3-(4,4-difluorobut-3-enylsulfanyl)-N-ethylpropanamide?
The canonical SMILES for N-(3-chloro-1-phenylpyrazol-4-yl)-3-(4,4-difluorobut-3-enylsulfanyl)-N-ethylpropanamide is CCN(C(=O)CCSCCC=C(F)F)c1cn(-c2ccccc2)nc1Cl.
What is the InChIKey of N-(3-chloro-1-phenylpyrazol-4-yl)-3-(4,4-difluorobut-3-enylsulfanyl)-N-ethylpropanamide?
The InChIKey is PSANXGWVUVXHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF2N3OS/c1-2-23(17(25)10-12-26-11-6-9-16(20)21)15-13-24(22-18(15)19)14-7-4-3-5-8-14/h3-5,7-9,13H,2,6,10-12H2,1H3.
What are the key properties of N-(3-chloro-1-phenylpyrazol-4-yl)-3-(4,4-difluorobut-3-enylsulfanyl)-N-ethylpropanamide?
N-(3-chloro-1-phenylpyrazol-4-yl)-3-(4,4-difluorobut-3-enylsulfanyl)-N-ethylpropanamide has a molecular weight of 399.89 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-1-phenylpyrazol-4-yl)-3-(4,4-difluorobut-3-enylsulfanyl)-N-ethylpropanamide is sourced from PubChem (CID 130439422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).