4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine

C17H16ClF3N6 — CID 67162496

IUPAC4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine
SMILESCc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(C(F)(F)F)c23)CC1
InChIInChI=1S/C17H16ClF3N6/c1-10-2-3-11(18)8-12(10)26-4-6-27(7-5-26)16-13-14(17(19,20)21)24-25-15(13)22-9-23-16/h2-3,8-9H,4-7H2,1H3,(H,22,23,24,25)
InChIKeyBXXGWPDHOXTRRE-UHFFFAOYSA-N
MW396.80 g/mol
LogP3.66
Rot. Bonds2

About 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine

4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 67162496) has the molecular formula C17H16ClF3N6 and a molecular weight of 396.80 g/mol. Its IUPAC name is 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID67162496
Molecular FormulaC17H16ClF3N6
Molecular Weight396.80 g/mol
Exact Mass396.11
IUPAC Name4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine
SMILESCc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(C(F)(F)F)c23)CC1
InChIInChI=1S/C17H16ClF3N6/c1-10-2-3-11(18)8-12(10)26-4-6-27(7-5-26)16-13-14(17(19,20)21)24-25-15(13)22-9-23-16/h2-3,8-9H,4-7H2,1H3,(H,22,23,24,25)
InChIKeyBXXGWPDHOXTRRE-UHFFFAOYSA-N
XLogP3.66
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.80
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine 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

CID 4878
CID 4878
CID 1542103
CID 1542103
CID 5327824
CID 5327824
CID 5327827
CID 5327827
CID 5327834
CID 5327834
CID 5327835
CID 5327835
CID 5327836
CID 5327836
CID 5327844
CID 5327844
CID 5327846
CID 5327846
CID 5327848
CID 5327848
CID 132166959
CID 132166959
CID 3266722
CID 3266722

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine (CID 67162496) is 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine is Cc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(C(F)(F)F)c23)CC1.
What is the InChIKey of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is BXXGWPDHOXTRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N6/c1-10-2-3-11(18)8-12(10)26-4-6-27(7-5-26)16-13-14(17(19,20)21)24-25-15(13)22-9-23-16/h2-3,8-9H,4-7H2,1H3,(H,22,23,24,25).
What are the key properties of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine?
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 396.80 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 67162496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).