1-(3-chloro-4-methylphenyl)-4-[3-(trifluoromethyl)phenoxy]pyrazolo[5,4-d]pyrimidine

C19H12ClF3N4O — CID 8540644

IUPAC1-(3-chloro-4-methylphenyl)-4-[3-(trifluoromethyl)phenoxy]pyrazolo[5,4-d]pyrimidine
SMILESCc1ccc(-n2ncc3c(Oc4cccc(C(F)(F)F)c4)ncnc32)cc1Cl
InChIInChI=1S/C19H12ClF3N4O/c1-11-5-6-13(8-16(11)20)27-17-15(9-26-27)18(25-10-24-17)28-14-4-2-3-12(7-14)19(21,22)23/h2-10H,1H3
InChIKeySFFIPCKXRLDKMX-UHFFFAOYSA-N
MW404.78 g/mol
LogP5.59
Rot. Bonds3

About 1-(3-chloro-4-methylphenyl)-4-[3-(trifluoromethyl)phenoxy]pyrazolo[5,4-d]pyrimidine

1-(3-chloro-4-methylphenyl)-4-[3-(trifluoromethyl)phenoxy]pyrazolo[5,4-d]pyrimidine (PubChem CID 8540644) has the molecular formula C19H12ClF3N4O and a molecular weight of 404.78 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-4-[3-(trifluoromethyl)phenoxy]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-4-[3-(trifluoromethyl)phenoxy]pyrazolo[5,4-d]pyrimidine
PubChem CID8540644
Molecular FormulaC19H12ClF3N4O
Molecular Weight404.78 g/mol
Exact Mass404.07
IUPAC Name1-(3-chloro-4-methylphenyl)-4-[3-(trifluoromethyl)phenoxy]pyrazolo[5,4-d]pyrimidine
SMILESCc1ccc(-n2ncc3c(Oc4cccc(C(F)(F)F)c4)ncnc32)cc1Cl
InChIInChI=1S/C19H12ClF3N4O/c1-11-5-6-13(8-16(11)20)27-17-15(9-26-27)18(25-10-24-17)28-14-4-2-3-12(7-14)19(21,22)23/h2-10H,1H3
InChIKeySFFIPCKXRLDKMX-UHFFFAOYSA-N
XLogP5.59
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.78
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,4-dimethylphenoxy)-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidine
CID 8540129
6-methyl-4-[3-(trifluoromethyl)phenoxy]thieno[2,3-d]pyrimidine
CID 20963306
4-(4-methylphenoxy)-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidine
CID 8539532
5,6-dimethyl-1-[3-(trifluoromethyl)phenoxy]isoquinoline
CID 71178034
1-(3-chloro-4-methylphenyl)-N-(2,3-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017519
4-chloro-1-[3-(trifluoromethoxy)phenyl]pyrazolo[5,4-d]pyrimidine
CID 71377348
1-(3-chloro-4-methylphenyl)-N-[4-(4-chlorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 41427946
1-(3-chloro-4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 17017541
1-(3-chloro-4-methylphenyl)-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017510
1-(4-chlorophenyl)-4-(3-methyl-4-nitrophenoxy)pyrazolo[5,4-d]pyrimidine
CID 7205668
4-(4-fluorophenoxy)-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidine
CID 8539514
6-[1-(3-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1,3-benzoxathiol-2-one
CID 8539502

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-4-[3-(trifluoromethyl)phenoxy]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-4-[3-(trifluoromethyl)phenoxy]pyrazolo[5,4-d]pyrimidine (CID 8540644) is 1-(3-chloro-4-methylphenyl)-4-[3-(trifluoromethyl)phenoxy]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-4-[3-(trifluoromethyl)phenoxy]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-4-[3-(trifluoromethyl)phenoxy]pyrazolo[5,4-d]pyrimidine is Cc1ccc(-n2ncc3c(Oc4cccc(C(F)(F)F)c4)ncnc32)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-4-[3-(trifluoromethyl)phenoxy]pyrazolo[5,4-d]pyrimidine?
The InChIKey is SFFIPCKXRLDKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N4O/c1-11-5-6-13(8-16(11)20)27-17-15(9-26-27)18(25-10-24-17)28-14-4-2-3-12(7-14)19(21,22)23/h2-10H,1H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-4-[3-(trifluoromethyl)phenoxy]pyrazolo[5,4-d]pyrimidine?
1-(3-chloro-4-methylphenyl)-4-[3-(trifluoromethyl)phenoxy]pyrazolo[5,4-d]pyrimidine has a molecular weight of 404.78 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-4-[3-(trifluoromethyl)phenoxy]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 8540644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).