3-[(2-ethyl-6-prop-1-ynylphenyl)methoxy]-1-sulfanylpyrazole

C15H16N2OS — CID 155217881

IUPAC3-[(2-ethyl-6-prop-1-ynylphenyl)methoxy]-1-sulfanylpyrazole
SMILESCC#Cc1cccc(CC)c1COc1ccn(S)n1
InChIInChI=1S/C15H16N2OS/c1-3-6-13-8-5-7-12(4-2)14(13)11-18-15-9-10-17(19)16-15/h5,7-10,19H,4,11H2,1-2H3
InChIKeyVFKMBRNPSLKNQO-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.09
Rot. Bonds4

About 3-[(2-ethyl-6-prop-1-ynylphenyl)methoxy]-1-sulfanylpyrazole

3-[(2-ethyl-6-prop-1-ynylphenyl)methoxy]-1-sulfanylpyrazole (PubChem CID 155217881) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-[(2-ethyl-6-prop-1-ynylphenyl)methoxy]-1-sulfanylpyrazole.

Molecular Properties

Compound Name3-[(2-ethyl-6-prop-1-ynylphenyl)methoxy]-1-sulfanylpyrazole
PubChem CID155217881
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name3-[(2-ethyl-6-prop-1-ynylphenyl)methoxy]-1-sulfanylpyrazole
SMILESCC#Cc1cccc(CC)c1COc1ccn(S)n1
InChIInChI=1S/C15H16N2OS/c1-3-6-13-8-5-7-12(4-2)14(13)11-18-15-9-10-17(19)16-15/h5,7-10,19H,4,11H2,1-2H3
InChIKeyVFKMBRNPSLKNQO-UHFFFAOYSA-N
XLogP3.09
TPSA27.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[3-prop-1-ynyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]phenyl] cyanate
CID 155217791
3-[(2-ethyl-6-propan-2-yloxyphenyl)methoxy]-1-sulfanylpyrazole
CID 155217964
N-chloro-3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzamide
CID 155217832
propyl 3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate
CID 155217951
2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride
CID 158512862
3-[(2-chloro-6-ethynylphenyl)methoxy]-1-sulfanylpyrazole
CID 155217958
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride
CID 126579879
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzamide
CID 126579654
3-ethynyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl bromide
CID 155217828
N-chloro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzamide
CID 126579527
3-[(2-chloro-6-nitrosophenyl)methoxy]-1-sulfanylpyrazole
CID 144783405
3-[(2-chloro-6-fluorophenyl)methoxy]-1-sulfanylpyrazole
CID 155217935

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-6-prop-1-ynylphenyl)methoxy]-1-sulfanylpyrazole?
The IUPAC name of 3-[(2-ethyl-6-prop-1-ynylphenyl)methoxy]-1-sulfanylpyrazole (CID 155217881) is 3-[(2-ethyl-6-prop-1-ynylphenyl)methoxy]-1-sulfanylpyrazole.
What is the SMILES notation for 3-[(2-ethyl-6-prop-1-ynylphenyl)methoxy]-1-sulfanylpyrazole?
The canonical SMILES for 3-[(2-ethyl-6-prop-1-ynylphenyl)methoxy]-1-sulfanylpyrazole is CC#Cc1cccc(CC)c1COc1ccn(S)n1.
What is the InChIKey of 3-[(2-ethyl-6-prop-1-ynylphenyl)methoxy]-1-sulfanylpyrazole?
The InChIKey is VFKMBRNPSLKNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-3-6-13-8-5-7-12(4-2)14(13)11-18-15-9-10-17(19)16-15/h5,7-10,19H,4,11H2,1-2H3.
What are the key properties of 3-[(2-ethyl-6-prop-1-ynylphenyl)methoxy]-1-sulfanylpyrazole?
3-[(2-ethyl-6-prop-1-ynylphenyl)methoxy]-1-sulfanylpyrazole has a molecular weight of 272.37 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-6-prop-1-ynylphenyl)methoxy]-1-sulfanylpyrazole is sourced from PubChem (CID 155217881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).