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

C20H12ClF3N4O4 — CID 135884609

IUPAC4-chloro-3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(-n2ncc3c(=O)[nH]c(Cc4ccccc4OC(F)(F)F)nc32)c1
InChIInChI=1S/C20H12ClF3N4O4/c21-13-6-5-11(19(30)31)7-14(13)28-17-12(9-25-28)18(29)27-16(26-17)8-10-3-1-2-4-15(10)32-20(22,23)24/h1-7,9H,8H2,(H,30,31)(H,26,27,29)
InChIKeyIILRXZSMZDONOJ-UHFFFAOYSA-N
MW464.79 g/mol
LogP3.95
Rot. Bonds5

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

4-chloro-3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid (PubChem CID 135884609) has the molecular formula C20H12ClF3N4O4 and a molecular weight of 464.79 g/mol. Its IUPAC name is 4-chloro-3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid
PubChem CID135884609
Molecular FormulaC20H12ClF3N4O4
Molecular Weight464.79 g/mol
Exact Mass464.05
IUPAC Name4-chloro-3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(-n2ncc3c(=O)[nH]c(Cc4ccccc4OC(F)(F)F)nc32)c1
InChIInChI=1S/C20H12ClF3N4O4/c21-13-6-5-11(19(30)31)7-14(13)28-17-12(9-25-28)18(29)27-16(26-17)8-10-3-1-2-4-15(10)32-20(22,23)24/h1-7,9H,8H2,(H,30,31)(H,26,27,29)
InChIKeyIILRXZSMZDONOJ-UHFFFAOYSA-N
XLogP3.95
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.79
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid
CID 135884608
1-(2,6-dichlorophenyl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135884602
1-pyridin-3-yl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135884616
4-chloro-3-indazol-1-ylbenzoic acid
CID 82514554
3-methyl-5-[[2-(trifluoromethoxy)phenyl]methyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
CID 162578810
6-[[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136902461
6-benzyl-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 163926898
4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 68665458
6-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135623605
3-propan-2-yl-2-[[2-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]pyridine-7-carboxylic acid
CID 146550612
4-(2-chloro-5-ethoxyanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one
CID 143811112
N-methyl-2-[(4-oxo-3H-quinazolin-2-yl)methoxy]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 136756659

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid?
The IUPAC name of 4-chloro-3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid (CID 135884609) is 4-chloro-3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid?
The canonical SMILES for 4-chloro-3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid is O=C(O)c1ccc(Cl)c(-n2ncc3c(=O)[nH]c(Cc4ccccc4OC(F)(F)F)nc32)c1.
What is the InChIKey of 4-chloro-3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid?
The InChIKey is IILRXZSMZDONOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N4O4/c21-13-6-5-11(19(30)31)7-14(13)28-17-12(9-25-28)18(29)27-16(26-17)8-10-3-1-2-4-15(10)32-20(22,23)24/h1-7,9H,8H2,(H,30,31)(H,26,27,29).
What are the key properties of 4-chloro-3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid?
4-chloro-3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid has a molecular weight of 464.79 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid is sourced from PubChem (CID 135884609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).