2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylethanethione

C22H23N3OS — CID 2121563

IUPAC2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylethanethione
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2CC(=S)N2CCOCC2)cc1
InChIInChI=1S/C22H23N3OS/c1-17-7-9-18(10-8-17)22-19(15-21(27)24-11-13-26-14-12-24)16-25(23-22)20-5-3-2-4-6-20/h2-10,16H,11-15H2,1H3
InChIKeyMVFUTDBSVOXLRW-UHFFFAOYSA-N
MW377.51 g/mol
LogP4.05
Rot. Bonds4

About 2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylethanethione

2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylethanethione (PubChem CID 2121563) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylethanethione.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylethanethione
PubChem CID2121563
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC Name2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylethanethione
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2CC(=S)N2CCOCC2)cc1
InChIInChI=1S/C22H23N3OS/c1-17-7-9-18(10-8-17)22-19(15-21(27)24-11-13-26-14-12-24)16-25(23-22)20-5-3-2-4-6-20/h2-10,16H,11-15H2,1H3
InChIKeyMVFUTDBSVOXLRW-UHFFFAOYSA-N
XLogP4.05
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylethanethione?
The IUPAC name of 2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylethanethione (CID 2121563) is 2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylethanethione.
What is the SMILES notation for 2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylethanethione?
The canonical SMILES for 2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylethanethione is Cc1ccc(-c2nn(-c3ccccc3)cc2CC(=S)N2CCOCC2)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylethanethione?
The InChIKey is MVFUTDBSVOXLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3OS/c1-17-7-9-18(10-8-17)22-19(15-21(27)24-11-13-26-14-12-24)16-25(23-22)20-5-3-2-4-6-20/h2-10,16H,11-15H2,1H3.
What are the key properties of 2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylethanethione?
2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylethanethione has a molecular weight of 377.51 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylethanethione is sourced from PubChem (CID 2121563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).