2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid

C20H16F4N4O2 — CID 170327796

IUPAC2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
SMILESCC1Cn2nc(-c3ccc(C(F)(F)F)cc3F)c(-c3ccncc3)c2CN1C(=O)O
InChIInChI=1S/C20H16F4N4O2/c1-11-9-28-16(10-27(11)19(29)30)17(12-4-6-25-7-5-12)18(26-28)14-3-2-13(8-15(14)21)20(22,23)24/h2-8,11H,9-10H2,1H3,(H,29,30)
InChIKeyRPSOLJQXXQUPCJ-UHFFFAOYSA-N
MW420.37 g/mol
LogP4.65
Rot. Bonds2

About 2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid

2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid (PubChem CID 170327796) has the molecular formula C20H16F4N4O2 and a molecular weight of 420.37 g/mol. Its IUPAC name is 2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
PubChem CID170327796
Molecular FormulaC20H16F4N4O2
Molecular Weight420.37 g/mol
Exact Mass420.12
IUPAC Name2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
SMILESCC1Cn2nc(-c3ccc(C(F)(F)F)cc3F)c(-c3ccncc3)c2CN1C(=O)O
InChIInChI=1S/C20H16F4N4O2/c1-11-9-28-16(10-27(11)19(29)30)17(12-4-6-25-7-5-12)18(26-28)14-3-2-13(8-15(14)21)20(22,23)24/h2-8,11H,9-10H2,1H3,(H,29,30)
InChIKeyRPSOLJQXXQUPCJ-UHFFFAOYSA-N
XLogP4.65
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
The IUPAC name of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid (CID 170327796) is 2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid.
What is the SMILES notation for 2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
The canonical SMILES for 2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid is CC1Cn2nc(-c3ccc(C(F)(F)F)cc3F)c(-c3ccncc3)c2CN1C(=O)O.
What is the InChIKey of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
The InChIKey is RPSOLJQXXQUPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N4O2/c1-11-9-28-16(10-27(11)19(29)30)17(12-4-6-25-7-5-12)18(26-28)14-3-2-13(8-15(14)21)20(22,23)24/h2-8,11H,9-10H2,1H3,(H,29,30).
What are the key properties of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid has a molecular weight of 420.37 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid is sourced from PubChem (CID 170327796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).