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

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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).