4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine

C17H20F3N7 — CID 74767128

IUPAC4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine
SMILESCn1nc(C(F)(F)F)cc1-c1ncnc2c1cnn2CCN1CCCCC1
InChIInChI=1S/C17H20F3N7/c1-25-13(9-14(24-25)17(18,19)20)15-12-10-23-27(16(12)22-11-21-15)8-7-26-5-3-2-4-6-26/h9-11H,2-8H2,1H3
InChIKeyLLFYPLDZGVPDPT-UHFFFAOYSA-N
MW379.39 g/mol
LogP2.73
Rot. Bonds4

About 4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine

4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine (PubChem CID 74767128) has the molecular formula C17H20F3N7 and a molecular weight of 379.39 g/mol. Its IUPAC name is 4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine
PubChem CID74767128
Molecular FormulaC17H20F3N7
Molecular Weight379.39 g/mol
Exact Mass379.17
IUPAC Name4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine
SMILESCn1nc(C(F)(F)F)cc1-c1ncnc2c1cnn2CCN1CCCCC1
InChIInChI=1S/C17H20F3N7/c1-25-13(9-14(24-25)17(18,19)20)15-12-10-23-27(16(12)22-11-21-15)8-7-26-5-3-2-4-6-26/h9-11H,2-8H2,1H3
InChIKeyLLFYPLDZGVPDPT-UHFFFAOYSA-N
XLogP2.73
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine (CID 74767128) is 4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine is Cn1nc(C(F)(F)F)cc1-c1ncnc2c1cnn2CCN1CCCCC1.
What is the InChIKey of 4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine?
The InChIKey is LLFYPLDZGVPDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N7/c1-25-13(9-14(24-25)17(18,19)20)15-12-10-23-27(16(12)22-11-21-15)8-7-26-5-3-2-4-6-26/h9-11H,2-8H2,1H3.
What are the key properties of 4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine?
4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine has a molecular weight of 379.39 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 74767128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).