1-[7-oxo-1-[1-[4-(trifluoromethyl)phenyl]propyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

C19H15F3N6O3 — CID 137069364

IUPAC1-[7-oxo-1-[1-[4-(trifluoromethyl)phenyl]propyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESCCC(c1ccc(C(F)(F)F)cc1)n1ncc2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c21
InChIInChI=1S/C19H15F3N6O3/c1-2-14(10-3-5-12(6-4-10)19(20,21)22)28-15-13(8-24-28)25-18(26-16(15)29)27-9-11(7-23-27)17(30)31/h3-9,14H,2H2,1H3,(H,30,31)(H,25,26,29)
InChIKeySEEUDVJLLSYJNA-UHFFFAOYSA-N
MW432.36 g/mol
LogP3.02
Rot. Bonds5

About 1-[7-oxo-1-[1-[4-(trifluoromethyl)phenyl]propyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

1-[7-oxo-1-[1-[4-(trifluoromethyl)phenyl]propyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137069364) has the molecular formula C19H15F3N6O3 and a molecular weight of 432.36 g/mol. Its IUPAC name is 1-[7-oxo-1-[1-[4-(trifluoromethyl)phenyl]propyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[7-oxo-1-[1-[4-(trifluoromethyl)phenyl]propyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
PubChem CID137069364
Molecular FormulaC19H15F3N6O3
Molecular Weight432.36 g/mol
Exact Mass432.12
IUPAC Name1-[7-oxo-1-[1-[4-(trifluoromethyl)phenyl]propyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESCCC(c1ccc(C(F)(F)F)cc1)n1ncc2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c21
InChIInChI=1S/C19H15F3N6O3/c1-2-14(10-3-5-12(6-4-10)19(20,21)22)28-15-13(8-24-28)25-18(26-16(15)29)27-9-11(7-23-27)17(30)31/h3-9,14H,2H2,1H3,(H,30,31)(H,25,26,29)
InChIKeySEEUDVJLLSYJNA-UHFFFAOYSA-N
XLogP3.02
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[7-oxo-1-[(4-phenylphenyl)methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 136252285
1-[1-[[3-fluoro-4-(2-fluorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 136252288
1-[7-oxo-2-[(4-phenylphenyl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137028741
1-[1-[(1R)-1-(3,4-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137071598
1-[1-[2-(6-ethylnaphthalen-2-yl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137083353
Hif-phd-IN-1
CID 137092773
1-[1-[(3,4-dichlorophenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137127980
1-[1-[(1S)-1-(3,4-dichlorophenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137150344
1-[1-[bis(4-chlorophenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137150345
1-[4-oxo-5-[(4-phenylphenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylic acid
CID 156021163
3-[3-[(4-Methylphenyl)methyl]-4-[[1-methyl-3-(propan-2-ylcarbamoyl)pyrazol-4-yl]amino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
CID 68020612
5-({[1-(4-Fluorobenzyl)-1H-pyrazol-3-YL]amino}carbonyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 19494157

Frequently Asked Questions

What is the IUPAC name of 1-[7-oxo-1-[1-[4-(trifluoromethyl)phenyl]propyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[7-oxo-1-[1-[4-(trifluoromethyl)phenyl]propyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 137069364) is 1-[7-oxo-1-[1-[4-(trifluoromethyl)phenyl]propyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[7-oxo-1-[1-[4-(trifluoromethyl)phenyl]propyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[7-oxo-1-[1-[4-(trifluoromethyl)phenyl]propyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is CCC(c1ccc(C(F)(F)F)cc1)n1ncc2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c21.
What is the InChIKey of 1-[7-oxo-1-[1-[4-(trifluoromethyl)phenyl]propyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is SEEUDVJLLSYJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O3/c1-2-14(10-3-5-12(6-4-10)19(20,21)22)28-15-13(8-24-28)25-18(26-16(15)29)27-9-11(7-23-27)17(30)31/h3-9,14H,2H2,1H3,(H,30,31)(H,25,26,29).
What are the key properties of 1-[7-oxo-1-[1-[4-(trifluoromethyl)phenyl]propyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
1-[7-oxo-1-[1-[4-(trifluoromethyl)phenyl]propyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 432.36 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-oxo-1-[1-[4-(trifluoromethyl)phenyl]propyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137069364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).