9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine

C17H13F3N6 — CID 175790997

IUPAC9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine
SMILESCc1cc(C(F)(F)F)nn1-c1ccc(Cn2cnc3cncnc32)cc1
InChIInChI=1S/C17H13F3N6/c1-11-6-15(17(18,19)20)24-26(11)13-4-2-12(3-5-13)8-25-10-23-14-7-21-9-22-16(14)25/h2-7,9-10H,8H2,1H3
InChIKeyIMFPONCUSBESAR-UHFFFAOYSA-N
MW358.33 g/mol
LogP3.39
Rot. Bonds3

About 9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine

9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine (PubChem CID 175790997) has the molecular formula C17H13F3N6 and a molecular weight of 358.33 g/mol. Its IUPAC name is 9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine.

Molecular Properties

Compound Name9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine
PubChem CID175790997
Molecular FormulaC17H13F3N6
Molecular Weight358.33 g/mol
Exact Mass358.12
IUPAC Name9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine
SMILESCc1cc(C(F)(F)F)nn1-c1ccc(Cn2cnc3cncnc32)cc1
InChIInChI=1S/C17H13F3N6/c1-11-6-15(17(18,19)20)24-26(11)13-4-2-12(3-5-13)8-25-10-23-14-7-21-9-22-16(14)25/h2-7,9-10H,8H2,1H3
InChIKeyIMFPONCUSBESAR-UHFFFAOYSA-N
XLogP3.39
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
CID 19627300
5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-(trifluoromethyl)pyridine
CID 157464435
4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
CID 19616585
9-[(4-methyl-2-pyridinyl)methyl]purine
CID 171791566
2-methylsulfanyl-6-(purin-9-ylmethyl)-1,3-benzothiazole
CID 89498289
1-[4-(bromomethyl)phenyl]-5-ethoxy-3-(trifluoromethyl)pyrazole
CID 164881010
7'-chloro-1'-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]spiro[oxetane-3,4'-pyrimido[4,5-d][1,3]oxazine]-2'-one
CID 165400931
1-[3-fluoro-4-(methoxymethyl)phenyl]-5-methyl-3-(trifluoromethyl)pyrazole
CID 177142069
9-(3-chloropropyl)purine
CID 22715671
4-(3-ethyl-5-methylpyrazol-1-yl)-2-(trifluoromethyl)pyridine
CID 90247456
1-ethyl-N-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrazole-3-carboxamide
CID 35531873
2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one
CID 170641529

Frequently Asked Questions

What is the IUPAC name of 9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine?
The IUPAC name of 9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine (CID 175790997) is 9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine.
What is the SMILES notation for 9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine?
The canonical SMILES for 9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine is Cc1cc(C(F)(F)F)nn1-c1ccc(Cn2cnc3cncnc32)cc1.
What is the InChIKey of 9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine?
The InChIKey is IMFPONCUSBESAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N6/c1-11-6-15(17(18,19)20)24-26(11)13-4-2-12(3-5-13)8-25-10-23-14-7-21-9-22-16(14)25/h2-7,9-10H,8H2,1H3.
What are the key properties of 9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine?
9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine has a molecular weight of 358.33 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine is sourced from PubChem (CID 175790997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).