tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C22H22F3N5O2 — CID 170327843

IUPACtert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2nc(-c3ccc(C(F)(F)F)nc3)c(-c3ccncc3)c2C1
InChIInChI=1S/C22H22F3N5O2/c1-21(2,3)32-20(31)29-10-11-30-16(13-29)18(14-6-8-26-9-7-14)19(28-30)15-4-5-17(27-12-15)22(23,24)25/h4-9,12H,10-11,13H2,1-3H3
InChIKeyUAVRCDQYFRBSKH-UHFFFAOYSA-N
MW445.45 g/mol
LogP4.78
Rot. Bonds2

About tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 170327843) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID170327843
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Nametert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2nc(-c3ccc(C(F)(F)F)nc3)c(-c3ccncc3)c2C1
InChIInChI=1S/C22H22F3N5O2/c1-21(2,3)32-20(31)29-10-11-30-16(13-29)18(14-6-8-26-9-7-14)19(28-30)15-4-5-17(27-12-15)22(23,24)25/h4-9,12H,10-11,13H2,1-3H3
InChIKeyUAVRCDQYFRBSKH-UHFFFAOYSA-N
XLogP4.78
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-(4-ethoxyphenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170328258
tert-butyl 2-(3-fluoro-4-methoxyphenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170327533
3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CID 170327994
tert-butyl 3-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170328215
tert-butyl 3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118408209
tert-butyl 3-[4-[(4-cyclopropylphenyl)methoxy]-2-fluorophenyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118408455
1-[2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]but-2-yn-1-one
CID 170327905
tert-butyl 3-carbamoyl-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118085424
tert-butyl 2-(4-fluorophenyl)-7-(hydroxymethyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170568065
tert-butyl (7R)-7-(dimethylcarbamoyl)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 175952739
tert-butyl (6R)-2-(4-methoxyphenyl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 175952783
tert-butyl 2-pyridin-4-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66969594

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 170327843) is tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC(C)(C)OC(=O)N1CCn2nc(-c3ccc(C(F)(F)F)nc3)c(-c3ccncc3)c2C1.
What is the InChIKey of tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is UAVRCDQYFRBSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-21(2,3)32-20(31)29-10-11-30-16(13-29)18(14-6-8-26-9-7-14)19(28-30)15-4-5-17(27-12-15)22(23,24)25/h4-9,12H,10-11,13H2,1-3H3.
What are the key properties of tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 445.45 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 170327843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).