4-chloro-1-methyl-3-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidine

C8H6ClF3N4 — CID 46864164

IUPAC4-chloro-1-methyl-3-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidine
SMILESCn1nc(CC(F)(F)F)c2c(Cl)ncnc21
InChIInChI=1S/C8H6ClF3N4/c1-16-7-5(6(9)13-3-14-7)4(15-16)2-8(10,11)12/h3H,2H2,1H3
InChIKeyAWSYXPXKFWOMAT-UHFFFAOYSA-N
MW250.61 g/mol
LogP2.12
Rot. Bonds1

About 4-chloro-1-methyl-3-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidine

4-chloro-1-methyl-3-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidine (PubChem CID 46864164) has the molecular formula C8H6ClF3N4 and a molecular weight of 250.61 g/mol. Its IUPAC name is 4-chloro-1-methyl-3-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-1-methyl-3-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidine
PubChem CID46864164
Molecular FormulaC8H6ClF3N4
Molecular Weight250.61 g/mol
Exact Mass250.02
IUPAC Name4-chloro-1-methyl-3-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidine
SMILESCn1nc(CC(F)(F)F)c2c(Cl)ncnc21
InChIInChI=1S/C8H6ClF3N4/c1-16-7-5(6(9)13-3-14-7)4(15-16)2-8(10,11)12/h3H,2H2,1H3
InChIKeyAWSYXPXKFWOMAT-UHFFFAOYSA-N
XLogP2.12
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.61
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-3-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-chloro-1-methyl-3-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidine (CID 46864164) is 4-chloro-1-methyl-3-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-1-methyl-3-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-chloro-1-methyl-3-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidine is Cn1nc(CC(F)(F)F)c2c(Cl)ncnc21.
What is the InChIKey of 4-chloro-1-methyl-3-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidine?
The InChIKey is AWSYXPXKFWOMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3N4/c1-16-7-5(6(9)13-3-14-7)4(15-16)2-8(10,11)12/h3H,2H2,1H3.
What are the key properties of 4-chloro-1-methyl-3-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidine?
4-chloro-1-methyl-3-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidine has a molecular weight of 250.61 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-3-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 46864164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).