1-[5-[2-[(3-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]prop-2-en-1-one

C17H14ClN3O2S — CID 2744236

IUPAC1-[5-[2-[(3-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]prop-2-en-1-one
SMILESC=CC(=O)n1nccc1-c1sc(COc2cccc(Cl)c2)nc1C
InChIInChI=1S/C17H14ClN3O2S/c1-3-16(22)21-14(7-8-19-21)17-11(2)20-15(24-17)10-23-13-6-4-5-12(18)9-13/h3-9H,1,10H2,2H3
InChIKeyQWBMYFPYMQAULY-UHFFFAOYSA-N
MW359.84 g/mol
LogP4.37
Rot. Bonds5

About 1-[5-[2-[(3-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]prop-2-en-1-one

1-[5-[2-[(3-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]prop-2-en-1-one (PubChem CID 2744236) has the molecular formula C17H14ClN3O2S and a molecular weight of 359.84 g/mol. Its IUPAC name is 1-[5-[2-[(3-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[5-[2-[(3-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]prop-2-en-1-one
PubChem CID2744236
Molecular FormulaC17H14ClN3O2S
Molecular Weight359.84 g/mol
Exact Mass359.05
IUPAC Name1-[5-[2-[(3-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]prop-2-en-1-one
SMILESC=CC(=O)n1nccc1-c1sc(COc2cccc(Cl)c2)nc1C
InChIInChI=1S/C17H14ClN3O2S/c1-3-16(22)21-14(7-8-19-21)17-11(2)20-15(24-17)10-23-13-6-4-5-12(18)9-13/h3-9H,1,10H2,2H3
InChIKeyQWBMYFPYMQAULY-UHFFFAOYSA-N
XLogP4.37
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[(3-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[5-[2-[(3-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]prop-2-en-1-one (CID 2744236) is 1-[5-[2-[(3-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[5-[2-[(3-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[5-[2-[(3-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]prop-2-en-1-one is C=CC(=O)n1nccc1-c1sc(COc2cccc(Cl)c2)nc1C.
What is the InChIKey of 1-[5-[2-[(3-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]prop-2-en-1-one?
The InChIKey is QWBMYFPYMQAULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2S/c1-3-16(22)21-14(7-8-19-21)17-11(2)20-15(24-17)10-23-13-6-4-5-12(18)9-13/h3-9H,1,10H2,2H3.
What are the key properties of 1-[5-[2-[(3-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]prop-2-en-1-one?
1-[5-[2-[(3-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]prop-2-en-1-one has a molecular weight of 359.84 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[(3-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]pyrazol-1-yl]prop-2-en-1-one is sourced from PubChem (CID 2744236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).