4-tert-butyl-2-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

C19H22F3N5O3 — CID 118061783

IUPAC4-tert-butyl-2-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCC(C)(C)C1c2c(C(N)=O)c(-c3cccc(OC(F)(F)F)c3)nn2CCN1C(N)=O
InChIInChI=1S/C19H22F3N5O3/c1-18(2,3)15-14-12(16(23)28)13(25-27(14)8-7-26(15)17(24)29)10-5-4-6-11(9-10)30-19(20,21)22/h4-6,9,15H,7-8H2,1-3H3,(H2,23,28)(H2,24,29)
InChIKeyBGQAGZITUOLPQY-UHFFFAOYSA-N
MW425.41 g/mol
LogP3.03
Rot. Bonds3

About 4-tert-butyl-2-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

4-tert-butyl-2-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 118061783) has the molecular formula C19H22F3N5O3 and a molecular weight of 425.41 g/mol. Its IUPAC name is 4-tert-butyl-2-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

Compound Name4-tert-butyl-2-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
PubChem CID118061783
Molecular FormulaC19H22F3N5O3
Molecular Weight425.41 g/mol
Exact Mass425.17
IUPAC Name4-tert-butyl-2-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCC(C)(C)C1c2c(C(N)=O)c(-c3cccc(OC(F)(F)F)c3)nn2CCN1C(N)=O
InChIInChI=1S/C19H22F3N5O3/c1-18(2,3)15-14-12(16(23)28)13(25-27(14)8-7-26(15)17(24)29)10-5-4-6-11(9-10)30-19(20,21)22/h4-6,9,15H,7-8H2,1-3H3,(H2,23,28)(H2,24,29)
InChIKeyBGQAGZITUOLPQY-UHFFFAOYSA-N
XLogP3.03
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-tert-butyl-2-(3-chloro-5-cyanophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118062554
2-(3-fluorophenyl)-5-N-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118061876
4-(4,4-difluorocyclohexyl)-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118062433
4-amino-2-(4,4-dimethyl-2-oxoimidazolidin-1-yl)-6-[3-(trifluoromethoxy)phenyl]pyrimidine-5-carboxamide
CID 57204424
2-(3-fluorophenyl)-5-N-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118062371
4-(4-cyanophenyl)-2-[3-(dimethylcarbamoyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 122639745
5-chloro-2-[3-(trifluoromethoxy)phenyl]benzamide
CID 134627963
methyl 1-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate
CID 170457620
4-tert-butyl-2-(3-chloro-4-fluorophenyl)-7-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118061794
2-methyl-6-[3-(trifluoromethoxy)phenyl]benzoic acid
CID 53228226
tert-butyl 4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyrrole-1-carboxylate
CID 168909301
2-fluoro-6-[3-(trifluoromethoxy)phenyl]benzoic acid
CID 53228236

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The IUPAC name of 4-tert-butyl-2-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 118061783) is 4-tert-butyl-2-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.
What is the SMILES notation for 4-tert-butyl-2-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The canonical SMILES for 4-tert-butyl-2-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is CC(C)(C)C1c2c(C(N)=O)c(-c3cccc(OC(F)(F)F)c3)nn2CCN1C(N)=O.
What is the InChIKey of 4-tert-butyl-2-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The InChIKey is BGQAGZITUOLPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O3/c1-18(2,3)15-14-12(16(23)28)13(25-27(14)8-7-26(15)17(24)29)10-5-4-6-11(9-10)30-19(20,21)22/h4-6,9,15H,7-8H2,1-3H3,(H2,23,28)(H2,24,29).
What are the key properties of 4-tert-butyl-2-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
4-tert-butyl-2-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 425.41 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 118061783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).