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)pyrazolo[4,3-c]pyridin-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

C45H55BBrF6N11O6 — CID 158034784

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)pyrazolo[4,3-c]pyridin-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](Oc1nc(B2OC(C)(C)C(C)(C)O2)cc2nn(C)cc12)[C@H]1CNC(=O)C1.FC(F)(F)CCn1cc(Br)cn1
InChIInChI=1S/C20H22F3N5O2.C19H27BN4O4.C6H6BrF3N2/c1-12(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;1-11(12-7-16(25)21-9-12)26-17-13-10-24(6)23-14(13)8-15(22-17)20-27-18(2,3)19(4,5)28-20;7-5-3-11-12(4-5)2-1-6(8,9)10/h5-6,9-12,14H,3-4,7-8H2,1-2H3,(H,24,29);8,10-12H,7,9H2,1-6H3,(H,21,25);3-4H,1-2H2/t12-,14-;11-,12-;/m11./s1
InChIKeyFHPQOVNJZYUNBJ-NKVVTUGSSA-N
MW1050.71 g/mol
LogP7.06
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)pyrazolo[4,3-c]pyridin-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)pyrazolo[4,3-c]pyridin-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 158034784) has the molecular formula C45H55BBrF6N11O6 and a molecular weight of 1050.71 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)pyrazolo[4,3-c]pyridin-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)pyrazolo[4,3-c]pyridin-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 CID158034784
Molecular FormulaC45H55BBrF6N11O6
Molecular Weight1050.71 g/mol
Exact Mass1049.35
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)pyrazolo[4,3-c]pyridin-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](Oc1nc(B2OC(C)(C)C(C)(C)O2)cc2nn(C)cc12)[C@H]1CNC(=O)C1.FC(F)(F)CCn1cc(Br)cn1
InChIInChI=1S/C20H22F3N5O2.C19H27BN4O4.C6H6BrF3N2/c1-12(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;1-11(12-7-16(25)21-9-12)26-17-13-10-24(6)23-14(13)8-15(22-17)20-27-18(2,3)19(4,5)28-20;7-5-3-11-12(4-5)2-1-6(8,9)10/h5-6,9-12,14H,3-4,7-8H2,1-2H3,(H,24,29);8,10-12H,7,9H2,1-6H3,(H,21,25);3-4H,1-2H2/t12-,14-;11-,12-;/m11./s1
InChIKeyFHPQOVNJZYUNBJ-NKVVTUGSSA-N
XLogP7.06
TPSA179.29 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001050.71
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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)pyrazolo[4,3-c]pyridin-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

(4R)-4-[(1R)-1-[7-(1-methylindazol-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 71241911
(4R)-4-[(1R)-1-[7-(1-methylpyrazol-4-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 71241918
(4R)-4-[(1R)-1-[7-(1-ethylpyrazol-4-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 71241980
(4R)-4-[(1R)-1-[7-(1-propylpyrazol-4-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 71241989
US9914735, Example 41
CID 118401365
US10155751, Example 1
CID 126664227
(4R)-4-[(1R)-1-[7-[1-(trifluoromethyl)pyrazol-4-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 71241957
(4R)-4-[(1R)-1-[7-(1,5-dimethylpyrazol-4-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 71241984
(4R)-4-[(1R)-1-[7-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 71241987
US9914735, Example 40
CID 118401366
US10155751, Example 11
CID 126664229
US10155751, Example 12
CID 126664269

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)pyrazolo[4,3-c]pyridin-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)pyrazolo[4,3-c]pyridin-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 158034784) 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)pyrazolo[4,3-c]pyridin-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)pyrazolo[4,3-c]pyridin-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)pyrazolo[4,3-c]pyridin-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](Oc1nc(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)pyrazolo[4,3-c]pyridin-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 FHPQOVNJZYUNBJ-NKVVTUGSSA-N. The full InChI is InChI=1S/C20H22F3N5O2.C19H27BN4O4.C6H6BrF3N2/c1-12(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;1-11(12-7-16(25)21-9-12)26-17-13-10-24(6)23-14(13)8-15(22-17)20-27-18(2,3)19(4,5)28-20;7-5-3-11-12(4-5)2-1-6(8,9)10/h5-6,9-12,14H,3-4,7-8H2,1-2H3,(H,24,29);8,10-12H,7,9H2,1-6H3,(H,21,25);3-4H,1-2H2/t12-,14-;11-,12-;/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)pyrazolo[4,3-c]pyridin-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)pyrazolo[4,3-c]pyridin-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 1050.71 g/mol, XLogP of 7.06, 12 rotatable bonds, 2 hydrogen bond donors, and 15 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)pyrazolo[4,3-c]pyridin-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 158034784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).