1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methylsulfanylphenyl)methyl]ethanamine

C20H22FN3S — CID 45237664

IUPAC1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methylsulfanylphenyl)methyl]ethanamine
SMILESCSc1cccc(CNC(C)c2cnn(-c3cccc(F)c3)c2C)c1
InChIInChI=1S/C20H22FN3S/c1-14(22-12-16-6-4-9-19(10-16)25-3)20-13-23-24(15(20)2)18-8-5-7-17(21)11-18/h4-11,13-14,22H,12H2,1-3H3
InChIKeyCCVZNIOLKWRWQS-UHFFFAOYSA-N
MW355.48 g/mol
LogP4.89
Rot. Bonds6

About 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methylsulfanylphenyl)methyl]ethanamine

1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methylsulfanylphenyl)methyl]ethanamine (PubChem CID 45237664) has the molecular formula C20H22FN3S and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methylsulfanylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methylsulfanylphenyl)methyl]ethanamine
PubChem CID45237664
Molecular FormulaC20H22FN3S
Molecular Weight355.48 g/mol
Exact Mass355.15
IUPAC Name1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methylsulfanylphenyl)methyl]ethanamine
SMILESCSc1cccc(CNC(C)c2cnn(-c3cccc(F)c3)c2C)c1
InChIInChI=1S/C20H22FN3S/c1-14(22-12-16-6-4-9-19(10-16)25-3)20-13-23-24(15(20)2)18-8-5-7-17(21)11-18/h4-11,13-14,22H,12H2,1-3H3
InChIKeyCCVZNIOLKWRWQS-UHFFFAOYSA-N
XLogP4.89
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(3-fluorophenyl)-N-((1-(4-(trifluoromethyl)phenyl)-1H-pyrazol-3-yl)methyl)ethanamine
CID 44542629
N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-(methylthio)ethanamine
CID 16188988
N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}cyclopropanamine
CID 16190090
(1R)-1-phenyl-N-((1R)-1-(1-(4-(trifluoromethyl)phenyl)-1H-pyrazol-3-yl)ethyl)ethanamine
CID 44543086
2-(4-methylpiperazin-1-yl)-N-[[1-(4-methylsulfanylphenyl)-3-(o-tolyl)pyrazol-4-yl]methyl]ethanamine
CID 72547038
2-phenyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]ethanamine
CID 4792479
(1R)-N-((1R)-1-phenylethyl)-1-(1-(4-(trifluoromethyl)phenyl)-1H-pyrazol-3-yl)-1-propanamine
CID 44542482
(1R)-1-phenyl-N-((1-phenyl-1H-pyrazol-3-yl)methyl)ethanamine
CID 44542931
(1R)-2-methyl-N-((1R)-1-phenylethyl)-1-(1-(4-(trifluoromethyl)phenyl)-1H-pyrazol-3-yl)-1-propanamine
CID 44543087
4-fluoro-N-[3-(4-methylphenyl)-1-phenyl-1h-pyrazol-4-ylmethyl]aniline
CID 52953133
3-Fluoro-4-[[1-isopropyl-3-methyl-5-(m-tolylsulfanyl)pyrazol-4-yl]methyl]pyridine
CID 9924802
4-[[5-(3,5-Dimethylphenyl)sulfanyl-1-isopropyl-3-methyl-pyrazol-4-yl]methyl]-3-fluoro-pyridine
CID 9969356

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methylsulfanylphenyl)methyl]ethanamine?
The IUPAC name of 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methylsulfanylphenyl)methyl]ethanamine (CID 45237664) is 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methylsulfanylphenyl)methyl]ethanamine.
What is the SMILES notation for 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methylsulfanylphenyl)methyl]ethanamine?
The canonical SMILES for 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methylsulfanylphenyl)methyl]ethanamine is CSc1cccc(CNC(C)c2cnn(-c3cccc(F)c3)c2C)c1.
What is the InChIKey of 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methylsulfanylphenyl)methyl]ethanamine?
The InChIKey is CCVZNIOLKWRWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3S/c1-14(22-12-16-6-4-9-19(10-16)25-3)20-13-23-24(15(20)2)18-8-5-7-17(21)11-18/h4-11,13-14,22H,12H2,1-3H3.
What are the key properties of 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methylsulfanylphenyl)methyl]ethanamine?
1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methylsulfanylphenyl)methyl]ethanamine has a molecular weight of 355.48 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methylsulfanylphenyl)methyl]ethanamine is sourced from PubChem (CID 45237664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).