N-[1-(4-ethylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethyl]propan-1-amine

C17H25N3S — CID 64628363

IUPACN-[1-(4-ethylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethyl]propan-1-amine
SMILESCCCNC(CSc1cnn(C)c1)c1ccc(CC)cc1
InChIInChI=1S/C17H25N3S/c1-4-10-18-17(13-21-16-11-19-20(3)12-16)15-8-6-14(5-2)7-9-15/h6-9,11-12,17-18H,4-5,10,13H2,1-3H3
InChIKeyOODNFVAXEMHDEA-UHFFFAOYSA-N
MW303.48 g/mol
LogP3.82
Rot. Bonds8

About N-[1-(4-ethylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethyl]propan-1-amine

N-[1-(4-ethylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethyl]propan-1-amine (PubChem CID 64628363) has the molecular formula C17H25N3S and a molecular weight of 303.48 g/mol. Its IUPAC name is N-[1-(4-ethylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-ethylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethyl]propan-1-amine
PubChem CID64628363
Molecular FormulaC17H25N3S
Molecular Weight303.48 g/mol
Exact Mass303.18
IUPAC NameN-[1-(4-ethylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethyl]propan-1-amine
SMILESCCCNC(CSc1cnn(C)c1)c1ccc(CC)cc1
InChIInChI=1S/C17H25N3S/c1-4-10-18-17(13-21-16-11-19-20(3)12-16)15-8-6-14(5-2)7-9-15/h6-9,11-12,17-18H,4-5,10,13H2,1-3H3
InChIKeyOODNFVAXEMHDEA-UHFFFAOYSA-N
XLogP3.82
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-ethylphenyl)-1-(1-methylpyrazol-4-yl)ethyl]propan-1-amine
CID 65200711
1-(1-methylpyrazol-4-yl)sulfanyl-3-(propylamino)propan-2-ol
CID 61385188
1-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
CID 43497248
N-[2-(4-chlorophenyl)-1-(1-methylpyrazol-4-yl)ethyl]propan-1-amine
CID 43497238
N-[2-(azepan-1-yl)-1-(4-ethylphenyl)ethyl]propan-1-amine
CID 63466733
N-[1-(4-ethylphenyl)-2-(2-methoxyethylsulfanyl)ethyl]propan-1-amine
CID 64614295
1-(2,4-dimethylphenyl)-N-ethyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine
CID 64628360
N-[2-(3,4-dimethylphenyl)-1-(1-methylpyrazol-4-yl)ethyl]propan-1-amine
CID 62902240
N-[1-(1-methylpyrazol-4-yl)-2-pyridin-4-ylethyl]propan-1-amine
CID 62551417
N-[1-(1-ethylpyrazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine
CID 66065121
N-[2-(1-methylpyrazol-4-yl)-1-(6-methyl-3-pyridinyl)ethyl]propan-1-amine
CID 105113854
N-[1-(4-ethylphenyl)ethyl]propan-1-amine
CID 43185208

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethyl]propan-1-amine?
The IUPAC name of N-[1-(4-ethylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethyl]propan-1-amine (CID 64628363) is N-[1-(4-ethylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-ethylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-ethylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethyl]propan-1-amine is CCCNC(CSc1cnn(C)c1)c1ccc(CC)cc1.
What is the InChIKey of N-[1-(4-ethylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethyl]propan-1-amine?
The InChIKey is OODNFVAXEMHDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c1-4-10-18-17(13-21-16-11-19-20(3)12-16)15-8-6-14(5-2)7-9-15/h6-9,11-12,17-18H,4-5,10,13H2,1-3H3.
What are the key properties of N-[1-(4-ethylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethyl]propan-1-amine?
N-[1-(4-ethylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethyl]propan-1-amine has a molecular weight of 303.48 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethyl]propan-1-amine is sourced from PubChem (CID 64628363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).