3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid

C20H13F3N4O4 — CID 135884608

IUPAC3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2ncc3c(=O)[nH]c(Cc4ccccc4OC(F)(F)F)nc32)c1
InChIInChI=1S/C20H13F3N4O4/c21-20(22,23)31-15-7-2-1-4-11(15)9-16-25-17-14(18(28)26-16)10-24-27(17)13-6-3-5-12(8-13)19(29)30/h1-8,10H,9H2,(H,29,30)(H,25,26,28)
InChIKeyPSNGXYAKVYGLQX-UHFFFAOYSA-N
MW430.34 g/mol
LogP3.30
Rot. Bonds5

About 3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid

3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid (PubChem CID 135884608) has the molecular formula C20H13F3N4O4 and a molecular weight of 430.34 g/mol. Its IUPAC name is 3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid
PubChem CID135884608
Molecular FormulaC20H13F3N4O4
Molecular Weight430.34 g/mol
Exact Mass430.09
IUPAC Name3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2ncc3c(=O)[nH]c(Cc4ccccc4OC(F)(F)F)nc32)c1
InChIInChI=1S/C20H13F3N4O4/c21-20(22,23)31-15-7-2-1-4-11(15)9-16-25-17-14(18(28)26-16)10-24-27(17)13-6-3-5-12(8-13)19(29)30/h1-8,10H,9H2,(H,29,30)(H,25,26,28)
InChIKeyPSNGXYAKVYGLQX-UHFFFAOYSA-N
XLogP3.30
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid
CID 135884609
1-pyridin-3-yl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135884616
1-(2,6-dichlorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135884602
3-bromo-N-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]benzamide
CID 135654101
6-(chloromethyl)-1-(3-methoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 166514772
6-[[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136902461
3-nitro-N-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]benzamide
CID 135634013
3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-phenylpropanamide
CID 135677117
6-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135623605
1-phenyl-6-[3-(2,2,2-trifluoroethoxy)anilino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137258316
6-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136743382
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanoate
CID 135739478

Frequently Asked Questions

What is the IUPAC name of 3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid?
The IUPAC name of 3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid (CID 135884608) is 3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid?
The canonical SMILES for 3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid is O=C(O)c1cccc(-n2ncc3c(=O)[nH]c(Cc4ccccc4OC(F)(F)F)nc32)c1.
What is the InChIKey of 3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid?
The InChIKey is PSNGXYAKVYGLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O4/c21-20(22,23)31-15-7-2-1-4-11(15)9-16-25-17-14(18(28)26-16)10-24-27(17)13-6-3-5-12(8-13)19(29)30/h1-8,10H,9H2,(H,29,30)(H,25,26,28).
What are the key properties of 3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid?
3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid has a molecular weight of 430.34 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid is sourced from PubChem (CID 135884608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).