1-[1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

C18H12F4N6O3 — CID 137031359

IUPAC1-[1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESC[C@H](c1cc(F)cc(C(F)(F)F)c1)n1ncc2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c21
InChIInChI=1S/C18H12F4N6O3/c1-8(9-2-11(18(20,21)22)4-12(19)3-9)28-14-13(6-24-28)25-17(26-15(14)29)27-7-10(5-23-27)16(30)31/h2-8H,1H3,(H,30,31)(H,25,26,29)/t8-/m1/s1
InChIKeyPZXKXEWJFRPLBV-MRVPVSSYSA-N
MW436.33 g/mol
LogP2.77
Rot. Bonds4

About 1-[1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

1-[1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137031359) has the molecular formula C18H12F4N6O3 and a molecular weight of 436.33 g/mol. Its IUPAC name is 1-[1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
PubChem CID137031359
Molecular FormulaC18H12F4N6O3
Molecular Weight436.33 g/mol
Exact Mass436.09
IUPAC Name1-[1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESC[C@H](c1cc(F)cc(C(F)(F)F)c1)n1ncc2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c21
InChIInChI=1S/C18H12F4N6O3/c1-8(9-2-11(18(20,21)22)4-12(19)3-9)28-14-13(6-24-28)25-17(26-15(14)29)27-7-10(5-23-27)16(30)31/h2-8H,1H3,(H,30,31)(H,25,26,29)/t8-/m1/s1
InChIKeyPZXKXEWJFRPLBV-MRVPVSSYSA-N
XLogP2.77
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 137031359) is 1-[1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is C[C@H](c1cc(F)cc(C(F)(F)F)c1)n1ncc2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c21.
What is the InChIKey of 1-[1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is PZXKXEWJFRPLBV-MRVPVSSYSA-N. The full InChI is InChI=1S/C18H12F4N6O3/c1-8(9-2-11(18(20,21)22)4-12(19)3-9)28-14-13(6-24-28)25-17(26-15(14)29)27-7-10(5-23-27)16(30)31/h2-8H,1H3,(H,30,31)(H,25,26,29)/t8-/m1/s1.
What are the key properties of 1-[1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
1-[1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 436.33 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137031359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).