2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine

C16H22ClN3S — CID 106848854

IUPAC2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine
SMILESCCSc1ccc(C(Cc2c(Cl)c(C)nn2C)NC)cc1
InChIInChI=1S/C16H22ClN3S/c1-5-21-13-8-6-12(7-9-13)14(18-3)10-15-16(17)11(2)19-20(15)4/h6-9,14,18H,5,10H2,1-4H3
InChIKeyAAAAAFXPSADIGU-UHFFFAOYSA-N
MW323.89 g/mol
LogP4.00
Rot. Bonds6

About 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine

2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine (PubChem CID 106848854) has the molecular formula C16H22ClN3S and a molecular weight of 323.89 g/mol. Its IUPAC name is 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine
PubChem CID106848854
Molecular FormulaC16H22ClN3S
Molecular Weight323.89 g/mol
Exact Mass323.12
IUPAC Name2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine
SMILESCCSc1ccc(C(Cc2c(Cl)c(C)nn2C)NC)cc1
InChIInChI=1S/C16H22ClN3S/c1-5-21-13-8-6-12(7-9-13)14(18-3)10-15-16(17)11(2)19-20(15)4/h6-9,14,18H,5,10H2,1-4H3
InChIKeyAAAAAFXPSADIGU-UHFFFAOYSA-N
XLogP4.00
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.89
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-3,5-dimethylphenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine
CID 114330434
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine
CID 104996562
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3,4-dichlorophenyl)-N-methylethanamine
CID 81492694
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2-ethoxyphenyl)-N-methylethanamine
CID 115533934
1-(4-ethylsulfanylphenyl)-N-methyl-2-(1-propylimidazol-2-yl)ethanamine
CID 106848789
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4-chloro-2-methoxyphenyl)-N-methylethanamine
CID 104996528
1-(2-bromofuran-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine
CID 106857916
2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine
CID 106848898
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine
CID 104996640
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine
CID 104996756
[2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-chloro-4-methylphenyl)ethyl]hydrazine
CID 105315986
1-(3-bromo-4-chlorophenyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine
CID 115567182

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine?
The IUPAC name of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine (CID 106848854) is 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine.
What is the SMILES notation for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine?
The canonical SMILES for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine is CCSc1ccc(C(Cc2c(Cl)c(C)nn2C)NC)cc1.
What is the InChIKey of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine?
The InChIKey is AAAAAFXPSADIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3S/c1-5-21-13-8-6-12(7-9-13)14(18-3)10-15-16(17)11(2)19-20(15)4/h6-9,14,18H,5,10H2,1-4H3.
What are the key properties of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine?
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine has a molecular weight of 323.89 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine is sourced from PubChem (CID 106848854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).