tert-butyl 3-(4-fluorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethane;3-(4-fluorophenyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

C33H42F2N6O2 — CID 145121300

IUPACtert-butyl 3-(4-fluorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethane;3-(4-fluorophenyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
SMILESCC.CC1CN(C(=O)OC(C)(C)C)Cc2c(-c3ccc(F)cc3)cnn21.CC1CNCc2c(-c3ccc(F)cc3)cnn21
InChIInChI=1S/C18H22FN3O2.C13H14FN3.C2H6/c1-12-10-21(17(23)24-18(2,3)4)11-16-15(9-20-22(12)16)13-5-7-14(19)8-6-13;1-9-6-15-8-13-12(7-16-17(9)13)10-2-4-11(14)5-3-10;1-2/h5-9,12H,10-11H2,1-4H3;2-5,7,9,15H,6,8H2,1H3;1-2H3
InChIKeyRNRBGLMSEYAHQX-UHFFFAOYSA-N
MW592.74 g/mol
LogP7.38
Rot. Bonds2

About tert-butyl 3-(4-fluorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethane;3-(4-fluorophenyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

tert-butyl 3-(4-fluorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethane;3-(4-fluorophenyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine (PubChem CID 145121300) has the molecular formula C33H42F2N6O2 and a molecular weight of 592.74 g/mol. Its IUPAC name is tert-butyl 3-(4-fluorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethane;3-(4-fluorophenyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine.

Molecular Properties

Compound Nametert-butyl 3-(4-fluorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethane;3-(4-fluorophenyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
PubChem CID145121300
Molecular FormulaC33H42F2N6O2
Molecular Weight592.74 g/mol
Exact Mass592.33
IUPAC Nametert-butyl 3-(4-fluorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethane;3-(4-fluorophenyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
SMILESCC.CC1CN(C(=O)OC(C)(C)C)Cc2c(-c3ccc(F)cc3)cnn21.CC1CNCc2c(-c3ccc(F)cc3)cnn21
InChIInChI=1S/C18H22FN3O2.C13H14FN3.C2H6/c1-12-10-21(17(23)24-18(2,3)4)11-16-15(9-20-22(12)16)13-5-7-14(19)8-6-13;1-9-6-15-8-13-12(7-16-17(9)13)10-2-4-11(14)5-3-10;1-2/h5-9,12H,10-11H2,1-4H3;2-5,7,9,15H,6,8H2,1H3;1-2H3
InChIKeyRNRBGLMSEYAHQX-UHFFFAOYSA-N
XLogP7.38
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-(4-fluorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethane;3-(4-fluorophenyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-fluorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethane;3-(4-fluorophenyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine?
The IUPAC name of tert-butyl 3-(4-fluorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethane;3-(4-fluorophenyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine (CID 145121300) is tert-butyl 3-(4-fluorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethane;3-(4-fluorophenyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine.
What is the SMILES notation for tert-butyl 3-(4-fluorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethane;3-(4-fluorophenyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine?
The canonical SMILES for tert-butyl 3-(4-fluorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethane;3-(4-fluorophenyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine is CC.CC1CN(C(=O)OC(C)(C)C)Cc2c(-c3ccc(F)cc3)cnn21.CC1CNCc2c(-c3ccc(F)cc3)cnn21.
What is the InChIKey of tert-butyl 3-(4-fluorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethane;3-(4-fluorophenyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine?
The InChIKey is RNRBGLMSEYAHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2.C13H14FN3.C2H6/c1-12-10-21(17(23)24-18(2,3)4)11-16-15(9-20-22(12)16)13-5-7-14(19)8-6-13;1-9-6-15-8-13-12(7-16-17(9)13)10-2-4-11(14)5-3-10;1-2/h5-9,12H,10-11H2,1-4H3;2-5,7,9,15H,6,8H2,1H3;1-2H3.
What are the key properties of tert-butyl 3-(4-fluorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethane;3-(4-fluorophenyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine?
tert-butyl 3-(4-fluorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethane;3-(4-fluorophenyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine has a molecular weight of 592.74 g/mol, XLogP of 7.38, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-fluorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;ethane;3-(4-fluorophenyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine is sourced from PubChem (CID 145121300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).