3,5-dichloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-ethylsulfanylaniline

C18H16Cl2F2N4S — CID 145239193

IUPAC3,5-dichloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-ethylsulfanylaniline
SMILESCCSN(Cc1ccc(C2=NN=C(C(F)F)C2)cn1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H16Cl2F2N4S/c1-2-27-26(15-6-12(19)5-13(20)7-15)10-14-4-3-11(9-23-14)16-8-17(18(21)22)25-24-16/h3-7,9,18H,2,8,10H2,1H3
InChIKeyODEJMLTZUPYRAP-UHFFFAOYSA-N
MW429.32 g/mol
LogP5.88
Rot. Bonds7

About 3,5-dichloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-ethylsulfanylaniline

3,5-dichloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-ethylsulfanylaniline (PubChem CID 145239193) has the molecular formula C18H16Cl2F2N4S and a molecular weight of 429.32 g/mol. Its IUPAC name is 3,5-dichloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-ethylsulfanylaniline.

Molecular Properties

Compound Name3,5-dichloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-ethylsulfanylaniline
PubChem CID145239193
Molecular FormulaC18H16Cl2F2N4S
Molecular Weight429.32 g/mol
Exact Mass428.04
IUPAC Name3,5-dichloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-ethylsulfanylaniline
SMILESCCSN(Cc1ccc(C2=NN=C(C(F)F)C2)cn1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H16Cl2F2N4S/c1-2-27-26(15-6-12(19)5-13(20)7-15)10-14-4-3-11(9-23-14)16-8-17(18(21)22)25-24-16/h3-7,9,18H,2,8,10H2,1H3
InChIKeyODEJMLTZUPYRAP-UHFFFAOYSA-N
XLogP5.88
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.32
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-piperidin-4-ylsulfanylaniline;ethane
CID 145238681
N-[1-(azetidin-3-yl)piperidin-4-yl]sulfanyl-3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline
CID 145239199
N-[1-(1-but-1-en-2-ylazetidin-3-yl)piperidin-4-yl]sulfanyl-3-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline
CID 145238854
4-chloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-methylaniline
CID 145238582
N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-3-fluoro-4-methylaniline
CID 145238318
N-(4-cyclobutylpiperazin-1-yl)sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline;methane
CID 145239765
3-(difluoromethyl)-5-(4-ethylphenyl)-4H-pyrazole
CID 169107092
N-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methylaniline;ethane
CID 145239405
1-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-2-ethyl-2-methylsulfanyl-1-[3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]phenyl]hydrazine
CID 145239018
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[2-(4-ethylpiperazin-1-yl)ethylsulfanyl]aniline
CID 145239356
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-ethylsulfanyl-3-[(4-prop-1-en-2-ylpiperazin-1-yl)methyl]aniline;ethane
CID 145238794
3-chloro-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[methylidene(piperidin-4-yl)-λ4-sulfanyl]aniline
CID 145239348

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-ethylsulfanylaniline?
The IUPAC name of 3,5-dichloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-ethylsulfanylaniline (CID 145239193) is 3,5-dichloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-ethylsulfanylaniline.
What is the SMILES notation for 3,5-dichloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-ethylsulfanylaniline?
The canonical SMILES for 3,5-dichloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-ethylsulfanylaniline is CCSN(Cc1ccc(C2=NN=C(C(F)F)C2)cn1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-ethylsulfanylaniline?
The InChIKey is ODEJMLTZUPYRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2F2N4S/c1-2-27-26(15-6-12(19)5-13(20)7-15)10-14-4-3-11(9-23-14)16-8-17(18(21)22)25-24-16/h3-7,9,18H,2,8,10H2,1H3.
What are the key properties of 3,5-dichloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-ethylsulfanylaniline?
3,5-dichloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-ethylsulfanylaniline has a molecular weight of 429.32 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-ethylsulfanylaniline is sourced from PubChem (CID 145239193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).