4-bromo-1-(3,3,3-trifluoropropyl)pyrazole;(4R)-4-[(1R)-1-[2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one

C46H56BBrF6N10O6 — CID 161420794

IUPAC4-bromo-1-(3,3,3-trifluoropropyl)pyrazole;(4R)-4-[(1R)-1-[2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(-c2cnn(CCC(F)(F)F)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1.C[C@@H](Oc1cc(B2OC(C)(C)C(C)(C)O2)cc2nn(C)cc12)[C@H]1CNC(=O)C1.FC(F)(F)CCn1cc(Br)cn1
InChIInChI=1S/C20H28BN3O4.C20H22F3N5O2.C6H6BrF3N2/c1-12(13-7-18(25)22-10-13)26-17-9-14(8-16-15(17)11-24(6)23-16)21-27-19(2,3)20(4,5)28-21;1-12(14-7-19(29)24-8-14)30-18-6-13(5-17-16(18)11-27(2)26-17)15-9-25-28(10-15)4-3-20(21,22)23;7-5-3-11-12(4-5)2-1-6(8,9)10/h8-9,11-13H,7,10H2,1-6H3,(H,22,25);5-6,9-12,14H,3-4,7-8H2,1-2H3,(H,24,29);3-4H,1-2H2/t12-,13-;12-,14-;/m11./s1
InChIKeyVWSAZLIJGRKCAZ-XDDRYFBOSA-N
MW1049.72 g/mol
LogP7.67
Rot. Bonds12

About 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole;(4R)-4-[(1R)-1-[2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one

4-bromo-1-(3,3,3-trifluoropropyl)pyrazole;(4R)-4-[(1R)-1-[2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 161420794) has the molecular formula C46H56BBrF6N10O6 and a molecular weight of 1049.72 g/mol. Its IUPAC name is 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole;(4R)-4-[(1R)-1-[2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-bromo-1-(3,3,3-trifluoropropyl)pyrazole;(4R)-4-[(1R)-1-[2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one
PubChem CID161420794
Molecular FormulaC46H56BBrF6N10O6
Molecular Weight1049.72 g/mol
Exact Mass1048.36
IUPAC Name4-bromo-1-(3,3,3-trifluoropropyl)pyrazole;(4R)-4-[(1R)-1-[2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(-c2cnn(CCC(F)(F)F)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1.C[C@@H](Oc1cc(B2OC(C)(C)C(C)(C)O2)cc2nn(C)cc12)[C@H]1CNC(=O)C1.FC(F)(F)CCn1cc(Br)cn1
InChIInChI=1S/C20H28BN3O4.C20H22F3N5O2.C6H6BrF3N2/c1-12(13-7-18(25)22-10-13)26-17-9-14(8-16-15(17)11-24(6)23-16)21-27-19(2,3)20(4,5)28-21;1-12(14-7-19(29)24-8-14)30-18-6-13(5-17-16(18)11-27(2)26-17)15-9-25-28(10-15)4-3-20(21,22)23;7-5-3-11-12(4-5)2-1-6(8,9)10/h8-9,11-13H,7,10H2,1-6H3,(H,22,25);5-6,9-12,14H,3-4,7-8H2,1-2H3,(H,24,29);3-4H,1-2H2/t12-,13-;12-,14-;/m11./s1
InChIKeyVWSAZLIJGRKCAZ-XDDRYFBOSA-N
XLogP7.67
TPSA166.40 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.72
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole;(4R)-4-[(1R)-1-[2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one with MolForge

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Related Compounds

US10155751, Example 1
CID 126664227
(4R)-4-[(1R)-1-[[6-[1-(difluoromethyl)pyrazol-4-yl]-2,1-benzothiazol-4-yl]oxy]ethyl]pyrrolidin-2-one
CID 122191644
US9914735, Example 40
CID 118401366
US10155751, Example 11
CID 126664229
US10155751, Example 12
CID 126664269
US10155751, Example 2
CID 126681027
US10155751, Example 5
CID 126681030
US10155751, Example 6
CID 126681031
US10155751, Example 7
CID 126681032
US10155751, Example 14
CID 126681035
US10155751, Example 22
CID 126681042
US10947243, Example 15
CID 156156694

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole;(4R)-4-[(1R)-1-[2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole;(4R)-4-[(1R)-1-[2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one (CID 161420794) is 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole;(4R)-4-[(1R)-1-[2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole;(4R)-4-[(1R)-1-[2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole;(4R)-4-[(1R)-1-[2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one is C[C@@H](Oc1cc(-c2cnn(CCC(F)(F)F)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1.C[C@@H](Oc1cc(B2OC(C)(C)C(C)(C)O2)cc2nn(C)cc12)[C@H]1CNC(=O)C1.FC(F)(F)CCn1cc(Br)cn1.
What is the InChIKey of 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole;(4R)-4-[(1R)-1-[2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is VWSAZLIJGRKCAZ-XDDRYFBOSA-N. The full InChI is InChI=1S/C20H28BN3O4.C20H22F3N5O2.C6H6BrF3N2/c1-12(13-7-18(25)22-10-13)26-17-9-14(8-16-15(17)11-24(6)23-16)21-27-19(2,3)20(4,5)28-21;1-12(14-7-19(29)24-8-14)30-18-6-13(5-17-16(18)11-27(2)26-17)15-9-25-28(10-15)4-3-20(21,22)23;7-5-3-11-12(4-5)2-1-6(8,9)10/h8-9,11-13H,7,10H2,1-6H3,(H,22,25);5-6,9-12,14H,3-4,7-8H2,1-2H3,(H,24,29);3-4H,1-2H2/t12-,13-;12-,14-;/m11./s1.
What are the key properties of 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole;(4R)-4-[(1R)-1-[2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one?
4-bromo-1-(3,3,3-trifluoropropyl)pyrazole;(4R)-4-[(1R)-1-[2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 1049.72 g/mol, XLogP of 7.67, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole;(4R)-4-[(1R)-1-[2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 161420794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).