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

C19H22F3N5O3 — CID 118069238

IUPAC5-N-tert-butyl-2-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCn2nc(-c3cccc(OC(F)(F)F)c3)c(C(N)=O)c2C1
InChIInChI=1S/C19H22F3N5O3/c1-18(2,3)24-17(29)26-7-8-27-13(10-26)14(16(23)28)15(25-27)11-5-4-6-12(9-11)30-19(20,21)22/h4-6,9H,7-8,10H2,1-3H3,(H2,23,28)(H,24,29)
InChIKeyMGSMOSMNHMHJCI-UHFFFAOYSA-N
MW425.41 g/mol
LogP2.87
Rot. Bonds3

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

5-N-tert-butyl-2-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 118069238) has the molecular formula C19H22F3N5O3 and a molecular weight of 425.41 g/mol. Its IUPAC name is 5-N-tert-butyl-2-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

Compound Name5-N-tert-butyl-2-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
PubChem CID118069238
Molecular FormulaC19H22F3N5O3
Molecular Weight425.41 g/mol
Exact Mass425.17
IUPAC Name5-N-tert-butyl-2-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCn2nc(-c3cccc(OC(F)(F)F)c3)c(C(N)=O)c2C1
InChIInChI=1S/C19H22F3N5O3/c1-18(2,3)24-17(29)26-7-8-27-13(10-26)14(16(23)28)15(25-27)11-5-4-6-12(9-11)30-19(20,21)22/h4-6,9H,7-8,10H2,1-3H3,(H2,23,28)(H,24,29)
InChIKeyMGSMOSMNHMHJCI-UHFFFAOYSA-N
XLogP2.87
TPSA102.48 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 ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Fluoro-3-methoxyphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983722
2,5-Difluoro-N-{2-[2-(3-methoxyphenyl)-4-oxo-4H,5H-pyrazolo[1,5-A]pyrazin-5-YL]ethyl}benzamide
CID 91892897
2-N-tert-butyl-6-chloro-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
CID 89486664
5-amino-1-(1-cyanopiperidin-3-yl)-3-(3-(4-fluorophenoxy)phenyl)-1H-pyrazole-4-carboxamide
CID 90118548
US10266513, Example 105
CID 90136281
US10266513, Example 95
CID 90136388
US9598423, Example 58
CID 118061143
US9598423, Example 47
CID 118061275
US9598423, Example 73
CID 118061285
US9598423, Example 72
CID 118061876
US9598423, Example 160
CID 118061949
US9598423, Example 78
CID 118062361

Frequently Asked Questions

What is the IUPAC name of 5-N-tert-butyl-2-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The IUPAC name of 5-N-tert-butyl-2-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 118069238) is 5-N-tert-butyl-2-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.
What is the SMILES notation for 5-N-tert-butyl-2-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The canonical SMILES for 5-N-tert-butyl-2-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is CC(C)(C)NC(=O)N1CCn2nc(-c3cccc(OC(F)(F)F)c3)c(C(N)=O)c2C1.
What is the InChIKey of 5-N-tert-butyl-2-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The InChIKey is MGSMOSMNHMHJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O3/c1-18(2,3)24-17(29)26-7-8-27-13(10-26)14(16(23)28)15(25-27)11-5-4-6-12(9-11)30-19(20,21)22/h4-6,9H,7-8,10H2,1-3H3,(H2,23,28)(H,24,29).
What are the key properties of 5-N-tert-butyl-2-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
5-N-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 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-tert-butyl-2-[3-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 118069238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).