tert-butyl (6R)-6-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C19H22F3N3O2 — CID 170567981

IUPACtert-butyl (6R)-6-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC[C@@H]1Cn2nc(-c3ccc(C(F)(F)F)cc3)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H22F3N3O2/c1-12-10-25-15(11-24(12)17(26)27-18(2,3)4)9-16(23-25)13-5-7-14(8-6-13)19(20,21)22/h5-9,12H,10-11H2,1-4H3/t12-/m1/s1
InChIKeyHBGFIQKEQQGOOV-GFCCVEGCSA-N
MW381.40 g/mol
LogP4.71
Rot. Bonds1

About tert-butyl (6R)-6-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl (6R)-6-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 170567981) has the molecular formula C19H22F3N3O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is tert-butyl (6R)-6-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-6-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID170567981
Molecular FormulaC19H22F3N3O2
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC Nametert-butyl (6R)-6-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESC[C@@H]1Cn2nc(-c3ccc(C(F)(F)F)cc3)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H22F3N3O2/c1-12-10-25-15(11-24(12)17(26)27-18(2,3)4)9-16(23-25)13-5-7-14(8-6-13)19(20,21)22/h5-9,12H,10-11H2,1-4H3/t12-/m1/s1
InChIKeyHBGFIQKEQQGOOV-GFCCVEGCSA-N
XLogP4.71
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (6S)-2-(4-chlorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170568015
6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
CID 91812071
tert-butyl (6S)-2-bromo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170568083
tert-butyl 2-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 171367748
tert-butyl (2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate
CID 170445601
tert-butyl (2S,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 91188550
tert-butyl (2R,5R)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 59277671
tert-butyl 2-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-oxo-5H-thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 169136436
tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 121483852
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 (6R)-2-(2-fluoro-1-benzothiophen-6-yl)-6-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 175952756
tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442296

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-6-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl (6R)-6-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 170567981) is tert-butyl (6R)-6-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl (6R)-6-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl (6R)-6-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is C[C@@H]1Cn2nc(-c3ccc(C(F)(F)F)cc3)cc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6R)-6-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is HBGFIQKEQQGOOV-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H22F3N3O2/c1-12-10-25-15(11-24(12)17(26)27-18(2,3)4)9-16(23-25)13-5-7-14(8-6-13)19(20,21)22/h5-9,12H,10-11H2,1-4H3/t12-/m1/s1.
What are the key properties of tert-butyl (6R)-6-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl (6R)-6-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 381.40 g/mol, XLogP of 4.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-6-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 170567981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).