2-chloro-9-[[4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one

C18H14ClF3N6O — CID 170641586

IUPAC2-chloro-9-[[4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one
SMILESCCc1cc(C(F)(F)F)nn1-c1ccc(Cn2c(=O)[nH]c3cnc(Cl)nc32)cc1
InChIInChI=1S/C18H14ClF3N6O/c1-2-11-7-14(18(20,21)22)26-28(11)12-5-3-10(4-6-12)9-27-15-13(24-17(27)29)8-23-16(19)25-15/h3-8H,2,9H2,1H3,(H,24,29)
InChIKeyDIHYCOFUCVVAJK-UHFFFAOYSA-N
MW422.80 g/mol
LogP3.59
Rot. Bonds4

About 2-chloro-9-[[4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one

2-chloro-9-[[4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one (PubChem CID 170641586) has the molecular formula C18H14ClF3N6O and a molecular weight of 422.80 g/mol. Its IUPAC name is 2-chloro-9-[[4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-chloro-9-[[4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one
PubChem CID170641586
Molecular FormulaC18H14ClF3N6O
Molecular Weight422.80 g/mol
Exact Mass422.09
IUPAC Name2-chloro-9-[[4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one
SMILESCCc1cc(C(F)(F)F)nn1-c1ccc(Cn2c(=O)[nH]c3cnc(Cl)nc32)cc1
InChIInChI=1S/C18H14ClF3N6O/c1-2-11-7-14(18(20,21)22)26-28(11)12-5-3-10(4-6-12)9-27-15-13(24-17(27)29)8-23-16(19)25-15/h3-8H,2,9H2,1H3,(H,24,29)
InChIKeyDIHYCOFUCVVAJK-UHFFFAOYSA-N
XLogP3.59
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.80
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one
CID 170641529
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one
CID 170641630
9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethylamino)-3-pyridinyl]-7H-purin-8-one
CID 175631214
2-butoxy-9-[(4-pyrrolidin-1-ylphenyl)methyl]-7H-purin-8-one
CID 178100095
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
9-benzyl-2-butoxy-7H-purin-8-one
CID 141175736
1-[4-(bromomethyl)phenyl]-5-ethoxy-3-(trifluoromethyl)pyrazole
CID 164881010
tert-butyl 3-[1-[4-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyazetidine-1-carboxylate
CID 152562798
1-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 59846395
2-[2-[methyl(propan-2-yl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
CID 129139945
2,8-dichloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine
CID 166094820
2-ethoxy-9-(pyridin-3-ylmethyl)-7H-purin-8-one
CID 146309189

Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-[[4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-chloro-9-[[4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one (CID 170641586) is 2-chloro-9-[[4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-chloro-9-[[4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-chloro-9-[[4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one is CCc1cc(C(F)(F)F)nn1-c1ccc(Cn2c(=O)[nH]c3cnc(Cl)nc32)cc1.
What is the InChIKey of 2-chloro-9-[[4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one?
The InChIKey is DIHYCOFUCVVAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N6O/c1-2-11-7-14(18(20,21)22)26-28(11)12-5-3-10(4-6-12)9-27-15-13(24-17(27)29)8-23-16(19)25-15/h3-8H,2,9H2,1H3,(H,24,29).
What are the key properties of 2-chloro-9-[[4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one?
2-chloro-9-[[4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one has a molecular weight of 422.80 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-[[4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 170641586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).