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

C13H11ClN2OS — CID 155217875

IUPAC3-[(2-chloro-6-prop-1-ynylphenyl)methoxy]-1-sulfanylpyrazole
SMILESCC#Cc1cccc(Cl)c1COc1ccn(S)n1
InChIInChI=1S/C13H11ClN2OS/c1-2-4-10-5-3-6-12(14)11(10)9-17-13-7-8-16(18)15-13/h3,5-8,18H,9H2,1H3
InChIKeyQFTASCROVDNJGI-UHFFFAOYSA-N
MW278.76 g/mol
LogP3.18
Rot. Bonds3

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

3-[(2-chloro-6-prop-1-ynylphenyl)methoxy]-1-sulfanylpyrazole (PubChem CID 155217875) has the molecular formula C13H11ClN2OS and a molecular weight of 278.76 g/mol. Its IUPAC name is 3-[(2-chloro-6-prop-1-ynylphenyl)methoxy]-1-sulfanylpyrazole.

Molecular Properties

Compound Name3-[(2-chloro-6-prop-1-ynylphenyl)methoxy]-1-sulfanylpyrazole
PubChem CID155217875
Molecular FormulaC13H11ClN2OS
Molecular Weight278.76 g/mol
Exact Mass278.03
IUPAC Name3-[(2-chloro-6-prop-1-ynylphenyl)methoxy]-1-sulfanylpyrazole
SMILESCC#Cc1cccc(Cl)c1COc1ccn(S)n1
InChIInChI=1S/C13H11ClN2OS/c1-2-4-10-5-3-6-12(14)11(10)9-17-13-7-8-16(18)15-13/h3,5-8,18H,9H2,1H3
InChIKeyQFTASCROVDNJGI-UHFFFAOYSA-N
XLogP3.18
TPSA27.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 53.18
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'}

Analyze 3-[(2-chloro-6-prop-1-ynylphenyl)methoxy]-1-sulfanylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-chloro-6-ethynylphenyl)methoxy]-1-sulfanylpyrazole
CID 155217958
3-[(2-ethyl-6-prop-1-ynylphenyl)methoxy]-1-sulfanylpyrazole
CID 155217881
[3-prop-1-ynyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]phenyl] cyanate
CID 155217791
3-[(2-chloro-6-nitrosophenyl)methoxy]-1-sulfanylpyrazole
CID 144783405
3-[(2-chloro-6-fluorophenyl)methoxy]-1-sulfanylpyrazole
CID 155217935
2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride
CID 158512862
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride
CID 126579879
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
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzamide
CID 126579654
3-[(2-chloro-6-ethoxyphenyl)methoxy]-1-methylpyrazole
CID 159947437
N-chloro-3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzamide
CID 155217832

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-prop-1-ynylphenyl)methoxy]-1-sulfanylpyrazole?
The IUPAC name of 3-[(2-chloro-6-prop-1-ynylphenyl)methoxy]-1-sulfanylpyrazole (CID 155217875) is 3-[(2-chloro-6-prop-1-ynylphenyl)methoxy]-1-sulfanylpyrazole.
What is the SMILES notation for 3-[(2-chloro-6-prop-1-ynylphenyl)methoxy]-1-sulfanylpyrazole?
The canonical SMILES for 3-[(2-chloro-6-prop-1-ynylphenyl)methoxy]-1-sulfanylpyrazole is CC#Cc1cccc(Cl)c1COc1ccn(S)n1.
What is the InChIKey of 3-[(2-chloro-6-prop-1-ynylphenyl)methoxy]-1-sulfanylpyrazole?
The InChIKey is QFTASCROVDNJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2OS/c1-2-4-10-5-3-6-12(14)11(10)9-17-13-7-8-16(18)15-13/h3,5-8,18H,9H2,1H3.
What are the key properties of 3-[(2-chloro-6-prop-1-ynylphenyl)methoxy]-1-sulfanylpyrazole?
3-[(2-chloro-6-prop-1-ynylphenyl)methoxy]-1-sulfanylpyrazole has a molecular weight of 278.76 g/mol, XLogP of 3.18, 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-prop-1-ynylphenyl)methoxy]-1-sulfanylpyrazole is sourced from PubChem (CID 155217875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).