[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone

C21H16ClF3N6OS — CID 2809477

IUPAC[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESO=C(c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)N1CCN(c2ncnc3ccsc23)CC1
InChIInChI=1S/C21H16ClF3N6OS/c22-13-1-3-14(4-2-13)31-18(21(23,24)25)15(11-28-31)20(32)30-8-6-29(7-9-30)19-17-16(5-10-33-17)26-12-27-19/h1-5,10-12H,6-9H2
InChIKeyZLXNHWLZICQZPT-UHFFFAOYSA-N
MW492.91 g/mol
LogP4.51
Rot. Bonds3

About [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone

[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone (PubChem CID 2809477) has the molecular formula C21H16ClF3N6OS and a molecular weight of 492.91 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone
PubChem CID2809477
Molecular FormulaC21H16ClF3N6OS
Molecular Weight492.91 g/mol
Exact Mass492.07
IUPAC Name[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESO=C(c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)N1CCN(c2ncnc3ccsc23)CC1
InChIInChI=1S/C21H16ClF3N6OS/c22-13-1-3-14(4-2-13)31-18(21(23,24)25)15(11-28-31)20(32)30-8-6-29(7-9-30)19-17-16(5-10-33-17)26-12-27-19/h1-5,10-12H,6-9H2
InChIKeyZLXNHWLZICQZPT-UHFFFAOYSA-N
XLogP4.51
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.91
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone (CID 2809477) is [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone is O=C(c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)N1CCN(c2ncnc3ccsc23)CC1.
What is the InChIKey of [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The InChIKey is ZLXNHWLZICQZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N6OS/c22-13-1-3-14(4-2-13)31-18(21(23,24)25)15(11-28-31)20(32)30-8-6-29(7-9-30)19-17-16(5-10-33-17)26-12-27-19/h1-5,10-12H,6-9H2.
What are the key properties of [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone has a molecular weight of 492.91 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 2809477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).