1-[3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]phenyl]ethanamine

C14H19N3S — CID 103015634

IUPAC1-[3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]phenyl]ethanamine
SMILESCC(N)c1cccc(SCCc2cnn(C)c2)c1
InChIInChI=1S/C14H19N3S/c1-11(15)13-4-3-5-14(8-13)18-7-6-12-9-16-17(2)10-12/h3-5,8-11H,6-7,15H2,1-2H3
InChIKeyFCUYXBZMFJTWJX-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.77
Rot. Bonds5

About 1-[3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]phenyl]ethanamine

1-[3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]phenyl]ethanamine (PubChem CID 103015634) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-[3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]phenyl]ethanamine
PubChem CID103015634
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name1-[3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]phenyl]ethanamine
SMILESCC(N)c1cccc(SCCc2cnn(C)c2)c1
InChIInChI=1S/C14H19N3S/c1-11(15)13-4-3-5-14(8-13)18-7-6-12-9-16-17(2)10-12/h3-5,8-11H,6-7,15H2,1-2H3
InChIKeyFCUYXBZMFJTWJX-UHFFFAOYSA-N
XLogP2.77
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-[3-methoxy-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]ethanamine
CID 102999803
(1R)-1-[3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]ethanamine
CID 102999976
4-[3-(3-methoxyphenyl)sulfanylpropyl]-1-methylpyrazole
CID 87037654
2-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]phenol
CID 103721509
N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66349645
N-[[3-(difluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 115526640
4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]aniline
CID 103003195
2-fluoro-5-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]benzoic acid
CID 102999513
1-(3-octylsulfanylphenyl)ethanamine
CID 64662322
1-[3-(2-ethylsulfonylethylsulfanyl)phenyl]ethanamine
CID 64663148
4-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile
CID 64662549
1-[2-[3-(1-aminoethyl)phenyl]sulfanylethyl]pyridin-2-one
CID 82907886

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]phenyl]ethanamine?
The IUPAC name of 1-[3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]phenyl]ethanamine (CID 103015634) is 1-[3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]phenyl]ethanamine.
What is the SMILES notation for 1-[3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]phenyl]ethanamine?
The canonical SMILES for 1-[3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]phenyl]ethanamine is CC(N)c1cccc(SCCc2cnn(C)c2)c1.
What is the InChIKey of 1-[3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]phenyl]ethanamine?
The InChIKey is FCUYXBZMFJTWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-11(15)13-4-3-5-14(8-13)18-7-6-12-9-16-17(2)10-12/h3-5,8-11H,6-7,15H2,1-2H3.
What are the key properties of 1-[3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]phenyl]ethanamine?
1-[3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]phenyl]ethanamine has a molecular weight of 261.39 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]phenyl]ethanamine is sourced from PubChem (CID 103015634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).