4-chloro-1-[2-(difluoromethyl)-4-fluorophenyl]pyrazolo[5,4-d]pyrimidine

C12H6ClF3N4 — CID 169121498

IUPAC4-chloro-1-[2-(difluoromethyl)-4-fluorophenyl]pyrazolo[5,4-d]pyrimidine
SMILESFc1ccc(-n2ncc3c(Cl)ncnc32)c(C(F)F)c1
InChIInChI=1S/C12H6ClF3N4/c13-10-8-4-19-20(12(8)18-5-17-10)9-2-1-6(14)3-7(9)11(15)16/h1-5,11H
InChIKeyDAGIVJJZDXTYKM-UHFFFAOYSA-N
MW298.66 g/mol
LogP3.55
Rot. Bonds2

About 4-chloro-1-[2-(difluoromethyl)-4-fluorophenyl]pyrazolo[5,4-d]pyrimidine

4-chloro-1-[2-(difluoromethyl)-4-fluorophenyl]pyrazolo[5,4-d]pyrimidine (PubChem CID 169121498) has the molecular formula C12H6ClF3N4 and a molecular weight of 298.66 g/mol. Its IUPAC name is 4-chloro-1-[2-(difluoromethyl)-4-fluorophenyl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-1-[2-(difluoromethyl)-4-fluorophenyl]pyrazolo[5,4-d]pyrimidine
PubChem CID169121498
Molecular FormulaC12H6ClF3N4
Molecular Weight298.66 g/mol
Exact Mass298.02
IUPAC Name4-chloro-1-[2-(difluoromethyl)-4-fluorophenyl]pyrazolo[5,4-d]pyrimidine
SMILESFc1ccc(-n2ncc3c(Cl)ncnc32)c(C(F)F)c1
InChIInChI=1S/C12H6ClF3N4/c13-10-8-4-19-20(12(8)18-5-17-10)9-2-1-6(14)3-7(9)11(15)16/h1-5,11H
InChIKeyDAGIVJJZDXTYKM-UHFFFAOYSA-N
XLogP3.55
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.66
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[2-(difluoromethyl)-4-fluorophenyl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-chloro-1-[2-(difluoromethyl)-4-fluorophenyl]pyrazolo[5,4-d]pyrimidine (CID 169121498) is 4-chloro-1-[2-(difluoromethyl)-4-fluorophenyl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-1-[2-(difluoromethyl)-4-fluorophenyl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-chloro-1-[2-(difluoromethyl)-4-fluorophenyl]pyrazolo[5,4-d]pyrimidine is Fc1ccc(-n2ncc3c(Cl)ncnc32)c(C(F)F)c1.
What is the InChIKey of 4-chloro-1-[2-(difluoromethyl)-4-fluorophenyl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is DAGIVJJZDXTYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3N4/c13-10-8-4-19-20(12(8)18-5-17-10)9-2-1-6(14)3-7(9)11(15)16/h1-5,11H.
What are the key properties of 4-chloro-1-[2-(difluoromethyl)-4-fluorophenyl]pyrazolo[5,4-d]pyrimidine?
4-chloro-1-[2-(difluoromethyl)-4-fluorophenyl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 298.66 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[2-(difluoromethyl)-4-fluorophenyl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 169121498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).