4-[3-(3-methoxyphenyl)sulfanylpropyl]-1-methylpyrazole

C14H18N2OS — CID 87037654

IUPAC4-[3-(3-methoxyphenyl)sulfanylpropyl]-1-methylpyrazole
SMILESCOc1cccc(SCCCc2cnn(C)c2)c1
InChIInChI=1S/C14H18N2OS/c1-16-11-12(10-15-16)5-4-8-18-14-7-3-6-13(9-14)17-2/h3,6-7,9-11H,4-5,8H2,1-2H3
InChIKeyGSQHFMXQVAQATG-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.15
Rot. Bonds6

About 4-[3-(3-methoxyphenyl)sulfanylpropyl]-1-methylpyrazole

4-[3-(3-methoxyphenyl)sulfanylpropyl]-1-methylpyrazole (PubChem CID 87037654) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 4-[3-(3-methoxyphenyl)sulfanylpropyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[3-(3-methoxyphenyl)sulfanylpropyl]-1-methylpyrazole
PubChem CID87037654
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name4-[3-(3-methoxyphenyl)sulfanylpropyl]-1-methylpyrazole
SMILESCOc1cccc(SCCCc2cnn(C)c2)c1
InChIInChI=1S/C14H18N2OS/c1-16-11-12(10-15-16)5-4-8-18-14-7-3-6-13(9-14)17-2/h3,6-7,9-11H,4-5,8H2,1-2H3
InChIKeyGSQHFMXQVAQATG-UHFFFAOYSA-N
XLogP3.15
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(3-methoxyphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 103001791
1-[3-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]phenyl]ethanamine
CID 103015634
1-[1-(3-methoxyphenyl)ethyl]-4-[2-(1-methylpyrazol-4-yl)ethyl]piperazine
CID 122142087
1-(3-methoxyphenyl)-2-[2-(1-methylpyrazol-4-yl)ethylamino]ethanol
CID 81134031
[1-(3-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethyl]hydrazine
CID 105191715
1-(3-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 60945948
N-(3-methoxyphenyl)-3-(1-methylpyrazol-4-yl)propanamide
CID 35532642
2-(3-methoxyphenyl)sulfanylethanol
CID 2759720
N-ethyl-3-(3-methoxyphenyl)sulfanylpropan-1-amine
CID 61385948
3-(3-methoxyphenyl)sulfanyl-N-propan-2-ylpropan-1-amine
CID 61385968
3-(3-methoxyphenyl)sulfanylpropyl methanesulfonate
CID 102166048
5-(3-methoxyphenyl)-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-3-ol
CID 128964288

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methoxyphenyl)sulfanylpropyl]-1-methylpyrazole?
The IUPAC name of 4-[3-(3-methoxyphenyl)sulfanylpropyl]-1-methylpyrazole (CID 87037654) is 4-[3-(3-methoxyphenyl)sulfanylpropyl]-1-methylpyrazole.
What is the SMILES notation for 4-[3-(3-methoxyphenyl)sulfanylpropyl]-1-methylpyrazole?
The canonical SMILES for 4-[3-(3-methoxyphenyl)sulfanylpropyl]-1-methylpyrazole is COc1cccc(SCCCc2cnn(C)c2)c1.
What is the InChIKey of 4-[3-(3-methoxyphenyl)sulfanylpropyl]-1-methylpyrazole?
The InChIKey is GSQHFMXQVAQATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-16-11-12(10-15-16)5-4-8-18-14-7-3-6-13(9-14)17-2/h3,6-7,9-11H,4-5,8H2,1-2H3.
What are the key properties of 4-[3-(3-methoxyphenyl)sulfanylpropyl]-1-methylpyrazole?
4-[3-(3-methoxyphenyl)sulfanylpropyl]-1-methylpyrazole has a molecular weight of 262.38 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methoxyphenyl)sulfanylpropyl]-1-methylpyrazole is sourced from PubChem (CID 87037654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).