N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[2-(4-ethylpiperazin-1-yl)ethylsulfanyl]aniline

C25H31F2N5S — CID 145239356

IUPACN-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[2-(4-ethylpiperazin-1-yl)ethylsulfanyl]aniline
SMILESCCN1CCN(CCSN(Cc2ccc(C3=NN=C(C(F)F)C3)cc2)c2ccccc2)CC1
InChIInChI=1S/C25H31F2N5S/c1-2-30-12-14-31(15-13-30)16-17-33-32(22-6-4-3-5-7-22)19-20-8-10-21(11-9-20)23-18-24(25(26)27)29-28-23/h3-11,25H,2,12-19H2,1H3
InChIKeyKPDAWASSZOBRKQ-UHFFFAOYSA-N
MW471.62 g/mol
LogP4.79
Rot. Bonds10

About N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[2-(4-ethylpiperazin-1-yl)ethylsulfanyl]aniline

N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[2-(4-ethylpiperazin-1-yl)ethylsulfanyl]aniline (PubChem CID 145239356) has the molecular formula C25H31F2N5S and a molecular weight of 471.62 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[2-(4-ethylpiperazin-1-yl)ethylsulfanyl]aniline.

Molecular Properties

Compound NameN-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[2-(4-ethylpiperazin-1-yl)ethylsulfanyl]aniline
PubChem CID145239356
Molecular FormulaC25H31F2N5S
Molecular Weight471.62 g/mol
Exact Mass471.23
IUPAC NameN-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[2-(4-ethylpiperazin-1-yl)ethylsulfanyl]aniline
SMILESCCN1CCN(CCSN(Cc2ccc(C3=NN=C(C(F)F)C3)cc2)c2ccccc2)CC1
InChIInChI=1S/C25H31F2N5S/c1-2-30-12-14-31(15-13-30)16-17-33-32(22-6-4-3-5-7-22)19-20-8-10-21(11-9-20)23-18-24(25(26)27)29-28-23/h3-11,25H,2,12-19H2,1H3
InChIKeyKPDAWASSZOBRKQ-UHFFFAOYSA-N
XLogP4.79
TPSA34.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[2-[4-(2-ethylphenyl)piperidin-1-yl]ethylsulfanyl]aniline;methane
CID 145238798
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[3-(3-fluoropyrrolidin-1-yl)propylsulfanyl]aniline;ethane
CID 145239001
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-1-ethyl-N-methylsulfanylindazol-6-amine
CID 145238390
3-(difluoromethyl)-5-(4-ethylphenyl)-4H-pyrazole
CID 169107092
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]aniline
CID 145239059
3-chloro-N-[2-(4-cyclobutylpiperazin-1-yl)ethylsulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-4-fluoroaniline
CID 145239129
N-[[4-(1-hydrazinylethenyl)phenyl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]aniline;propane
CID 145239215
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
N-[(4-cyclobutylpiperazin-1-yl)-methylidene-λ4-sulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]aniline;methane
CID 145239850
N-[(1-cyclobutylpiperidin-4-yl)-methylidene-λ4-sulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-3-methylaniline
CID 145239318
N-(4-cyclobutylpiperazin-1-yl)sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline;methane
CID 145239765
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 N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[2-(4-ethylpiperazin-1-yl)ethylsulfanyl]aniline?
The IUPAC name of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[2-(4-ethylpiperazin-1-yl)ethylsulfanyl]aniline (CID 145239356) is N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[2-(4-ethylpiperazin-1-yl)ethylsulfanyl]aniline.
What is the SMILES notation for N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[2-(4-ethylpiperazin-1-yl)ethylsulfanyl]aniline?
The canonical SMILES for N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[2-(4-ethylpiperazin-1-yl)ethylsulfanyl]aniline is CCN1CCN(CCSN(Cc2ccc(C3=NN=C(C(F)F)C3)cc2)c2ccccc2)CC1.
What is the InChIKey of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[2-(4-ethylpiperazin-1-yl)ethylsulfanyl]aniline?
The InChIKey is KPDAWASSZOBRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5S/c1-2-30-12-14-31(15-13-30)16-17-33-32(22-6-4-3-5-7-22)19-20-8-10-21(11-9-20)23-18-24(25(26)27)29-28-23/h3-11,25H,2,12-19H2,1H3.
What are the key properties of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[2-(4-ethylpiperazin-1-yl)ethylsulfanyl]aniline?
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[2-(4-ethylpiperazin-1-yl)ethylsulfanyl]aniline has a molecular weight of 471.62 g/mol, XLogP of 4.79, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[2-(4-ethylpiperazin-1-yl)ethylsulfanyl]aniline is sourced from PubChem (CID 145239356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).