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

C17H17F3N6O3 — CID 137069268

IUPAC1-[7-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3cnn(CC4CCC(C(F)(F)F)CC4)c3c(=O)[nH]2)c1
InChIInChI=1S/C17H17F3N6O3/c18-17(19,20)11-3-1-9(2-4-11)7-25-13-12(6-22-25)23-16(24-14(13)27)26-8-10(5-21-26)15(28)29/h5-6,8-9,11H,1-4,7H2,(H,28,29)(H,23,24,27)
InChIKeyRMUNMCYPJBZOPZ-UHFFFAOYSA-N
MW410.36 g/mol
LogP2.37
Rot. Bonds4

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

1-[7-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137069268) has the molecular formula C17H17F3N6O3 and a molecular weight of 410.36 g/mol. Its IUPAC name is 1-[7-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[7-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
PubChem CID137069268
Molecular FormulaC17H17F3N6O3
Molecular Weight410.36 g/mol
Exact Mass410.13
IUPAC Name1-[7-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3cnn(CC4CCC(C(F)(F)F)CC4)c3c(=O)[nH]2)c1
InChIInChI=1S/C17H17F3N6O3/c18-17(19,20)11-3-1-9(2-4-11)7-25-13-12(6-22-25)23-16(24-14(13)27)26-8-10(5-21-26)15(28)29/h5-6,8-9,11H,1-4,7H2,(H,28,29)(H,23,24,27)
InChIKeyRMUNMCYPJBZOPZ-UHFFFAOYSA-N
XLogP2.37
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[7-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 136252279
1-[1-(cyclohexylmethyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137028751
1-[1-(2-cyclohexylethyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137036962
1-[1-(cyclohexylmethyl)-7-oxo-3-(trifluoromethyl)-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137042868
1-[1-[(4-ethylcyclohexyl)methyl]-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137045496
1-[1-(4,4-dimethylcyclohexyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137048291
1-[1-[(4,4-difluorocyclohexyl)methyl]-7-oxo-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137061434
1-[3-fluoro-7-oxo-1-(spiro[3.5]nonan-7-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137062561
1-[7-oxo-1-[2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]ethyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137062580
1-[7-oxo-1-[[(3R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137064093
1-[1-(cycloheptylmethyl)-3-fluoro-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137069273
1-[7-oxo-1-[1-[4-(trifluoromethyl)phenyl]propyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137069364

Frequently Asked Questions

What is the IUPAC name of 1-[7-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[7-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 137069268) is 1-[7-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[7-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[7-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nc3cnn(CC4CCC(C(F)(F)F)CC4)c3c(=O)[nH]2)c1.
What is the InChIKey of 1-[7-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is RMUNMCYPJBZOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O3/c18-17(19,20)11-3-1-9(2-4-11)7-25-13-12(6-22-25)23-16(24-14(13)27)26-8-10(5-21-26)15(28)29/h5-6,8-9,11H,1-4,7H2,(H,28,29)(H,23,24,27).
What are the key properties of 1-[7-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
1-[7-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 410.36 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137069268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).