3-[(2-chloro-6-ethynylphenyl)methoxy]-1-sulfanylpyrazole

C12H9ClN2OS — CID 155217958

IUPAC3-[(2-chloro-6-ethynylphenyl)methoxy]-1-sulfanylpyrazole
SMILESC#Cc1cccc(Cl)c1COc1ccn(S)n1
InChIInChI=1S/C12H9ClN2OS/c1-2-9-4-3-5-11(13)10(9)8-16-12-6-7-15(17)14-12/h1,3-7,17H,8H2
InChIKeyQMXTVDHLPOFPNF-UHFFFAOYSA-N
MW264.74 g/mol
LogP2.79
Rot. Bonds3

About 3-[(2-chloro-6-ethynylphenyl)methoxy]-1-sulfanylpyrazole

3-[(2-chloro-6-ethynylphenyl)methoxy]-1-sulfanylpyrazole (PubChem CID 155217958) has the molecular formula C12H9ClN2OS and a molecular weight of 264.74 g/mol. Its IUPAC name is 3-[(2-chloro-6-ethynylphenyl)methoxy]-1-sulfanylpyrazole.

Molecular Properties

Compound Name3-[(2-chloro-6-ethynylphenyl)methoxy]-1-sulfanylpyrazole
PubChem CID155217958
Molecular FormulaC12H9ClN2OS
Molecular Weight264.74 g/mol
Exact Mass264.01
IUPAC Name3-[(2-chloro-6-ethynylphenyl)methoxy]-1-sulfanylpyrazole
SMILESC#Cc1cccc(Cl)c1COc1ccn(S)n1
InChIInChI=1S/C12H9ClN2OS/c1-2-9-4-3-5-11(13)10(9)8-16-12-6-7-15(17)14-12/h1,3-7,17H,8H2
InChIKeyQMXTVDHLPOFPNF-UHFFFAOYSA-N
XLogP2.79
TPSA27.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.74
LogP ≤ 52.79
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-[(2-chloro-6-prop-1-ynylphenyl)methoxy]-1-sulfanylpyrazole
CID 155217875
3-[(2-chloro-6-nitrosophenyl)methoxy]-1-sulfanylpyrazole
CID 144783405
3-[(2-chloro-6-fluorophenyl)methoxy]-1-sulfanylpyrazole
CID 155217935
3-ethynyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl bromide
CID 155217828
3-[(2-ethyl-6-prop-1-ynylphenyl)methoxy]-1-sulfanylpyrazole
CID 155217881
3-ethynyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride
CID 126579405
[3-prop-1-ynyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]phenyl] cyanate
CID 155217791
3-[(2-chloro-6-ethoxyphenyl)methoxy]-1-methylpyrazole
CID 159947437
3-(difluoromethyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride
CID 155217944
N-chloro-3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzamide
CID 155217832
3-[(2-ethyl-6-propan-2-yloxyphenyl)methoxy]-1-sulfanylpyrazole
CID 155217964
3-ethylsulfanyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride
CID 155217968

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-ethynylphenyl)methoxy]-1-sulfanylpyrazole?
The IUPAC name of 3-[(2-chloro-6-ethynylphenyl)methoxy]-1-sulfanylpyrazole (CID 155217958) is 3-[(2-chloro-6-ethynylphenyl)methoxy]-1-sulfanylpyrazole.
What is the SMILES notation for 3-[(2-chloro-6-ethynylphenyl)methoxy]-1-sulfanylpyrazole?
The canonical SMILES for 3-[(2-chloro-6-ethynylphenyl)methoxy]-1-sulfanylpyrazole is C#Cc1cccc(Cl)c1COc1ccn(S)n1.
What is the InChIKey of 3-[(2-chloro-6-ethynylphenyl)methoxy]-1-sulfanylpyrazole?
The InChIKey is QMXTVDHLPOFPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2OS/c1-2-9-4-3-5-11(13)10(9)8-16-12-6-7-15(17)14-12/h1,3-7,17H,8H2.
What are the key properties of 3-[(2-chloro-6-ethynylphenyl)methoxy]-1-sulfanylpyrazole?
3-[(2-chloro-6-ethynylphenyl)methoxy]-1-sulfanylpyrazole has a molecular weight of 264.74 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-ethynylphenyl)methoxy]-1-sulfanylpyrazole is sourced from PubChem (CID 155217958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).