2-[1,4-bis(4-chlorophenyl)pyrazol-3-yl]-1-morpholin-4-ylethanethione

C21H19Cl2N3OS — CID 12887020

IUPAC2-[1,4-bis(4-chlorophenyl)pyrazol-3-yl]-1-morpholin-4-ylethanethione
SMILESS=C(Cc1nn(-c2ccc(Cl)cc2)cc1-c1ccc(Cl)cc1)N1CCOCC1
InChIInChI=1S/C21H19Cl2N3OS/c22-16-3-1-15(2-4-16)19-14-26(18-7-5-17(23)6-8-18)24-20(19)13-21(28)25-9-11-27-12-10-25/h1-8,14H,9-13H2
InChIKeyQDNFDLUXFADBPV-UHFFFAOYSA-N
MW432.38 g/mol
LogP5.05
Rot. Bonds4

About 2-[1,4-bis(4-chlorophenyl)pyrazol-3-yl]-1-morpholin-4-ylethanethione

2-[1,4-bis(4-chlorophenyl)pyrazol-3-yl]-1-morpholin-4-ylethanethione (PubChem CID 12887020) has the molecular formula C21H19Cl2N3OS and a molecular weight of 432.38 g/mol. Its IUPAC name is 2-[1,4-bis(4-chlorophenyl)pyrazol-3-yl]-1-morpholin-4-ylethanethione.

Molecular Properties

Compound Name2-[1,4-bis(4-chlorophenyl)pyrazol-3-yl]-1-morpholin-4-ylethanethione
PubChem CID12887020
Molecular FormulaC21H19Cl2N3OS
Molecular Weight432.38 g/mol
Exact Mass431.06
IUPAC Name2-[1,4-bis(4-chlorophenyl)pyrazol-3-yl]-1-morpholin-4-ylethanethione
SMILESS=C(Cc1nn(-c2ccc(Cl)cc2)cc1-c1ccc(Cl)cc1)N1CCOCC1
InChIInChI=1S/C21H19Cl2N3OS/c22-16-3-1-15(2-4-16)19-14-26(18-7-5-17(23)6-8-18)24-20(19)13-21(28)25-9-11-27-12-10-25/h1-8,14H,9-13H2
InChIKeyQDNFDLUXFADBPV-UHFFFAOYSA-N
XLogP5.05
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.38
LogP ≤ 55.05
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-[1,4-bis(4-chlorophenyl)pyrazol-3-yl]-1-morpholin-4-ylethanethione?
The IUPAC name of 2-[1,4-bis(4-chlorophenyl)pyrazol-3-yl]-1-morpholin-4-ylethanethione (CID 12887020) is 2-[1,4-bis(4-chlorophenyl)pyrazol-3-yl]-1-morpholin-4-ylethanethione.
What is the SMILES notation for 2-[1,4-bis(4-chlorophenyl)pyrazol-3-yl]-1-morpholin-4-ylethanethione?
The canonical SMILES for 2-[1,4-bis(4-chlorophenyl)pyrazol-3-yl]-1-morpholin-4-ylethanethione is S=C(Cc1nn(-c2ccc(Cl)cc2)cc1-c1ccc(Cl)cc1)N1CCOCC1.
What is the InChIKey of 2-[1,4-bis(4-chlorophenyl)pyrazol-3-yl]-1-morpholin-4-ylethanethione?
The InChIKey is QDNFDLUXFADBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3OS/c22-16-3-1-15(2-4-16)19-14-26(18-7-5-17(23)6-8-18)24-20(19)13-21(28)25-9-11-27-12-10-25/h1-8,14H,9-13H2.
What are the key properties of 2-[1,4-bis(4-chlorophenyl)pyrazol-3-yl]-1-morpholin-4-ylethanethione?
2-[1,4-bis(4-chlorophenyl)pyrazol-3-yl]-1-morpholin-4-ylethanethione has a molecular weight of 432.38 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,4-bis(4-chlorophenyl)pyrazol-3-yl]-1-morpholin-4-ylethanethione is sourced from PubChem (CID 12887020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).