4-bromo-3-(bromomethyl)-1-propan-2-ylpyrazole-5-carbonitrile;3-[[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-3-yl]methyl]-1-propan-2-ylpyrazole-5-carbonitrile;(6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine

C38H39BBr2F2N10O3 — CID 165013996

IUPAC4-bromo-3-(bromomethyl)-1-propan-2-ylpyrazole-5-carbonitrile;3-[[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-3-yl]methyl]-1-propan-2-ylpyrazole-5-carbonitrile;(6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine
SMILESCC(C)n1nc(CBr)c(Br)c1C#N.CC(C)n1nc(Cc2ccnn2-c2ccc(F)cc2[C@@H](C)O)cc1C#N.C[C@H]1OB(O)c2ccnn2-c2ccc(F)cc21
InChIInChI=1S/C19H20FN5O.C11H10BFN2O2.C8H9Br2N3/c1-12(2)24-17(11-21)10-15(23-24)9-16-6-7-22-25(16)19-5-4-14(20)8-18(19)13(3)26;1-7-9-6-8(13)2-3-10(9)15-11(4-5-14-15)12(16)17-7;1-5(2)13-7(4-11)8(10)6(3-9)12-13/h4-8,10,12-13,26H,9H2,1-3H3;2-7,16H,1H3;5H,3H2,1-2H3/t13-;7-;/m11./s1
InChIKeyKDDHHOXTUSQBSF-ZXPMCHMGSA-N
MW892.41 g/mol
LogP7.09
Rot. Bonds7

About 4-bromo-3-(bromomethyl)-1-propan-2-ylpyrazole-5-carbonitrile;3-[[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-3-yl]methyl]-1-propan-2-ylpyrazole-5-carbonitrile;(6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine

4-bromo-3-(bromomethyl)-1-propan-2-ylpyrazole-5-carbonitrile;3-[[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-3-yl]methyl]-1-propan-2-ylpyrazole-5-carbonitrile;(6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine (PubChem CID 165013996) has the molecular formula C38H39BBr2F2N10O3 and a molecular weight of 892.41 g/mol. Its IUPAC name is 4-bromo-3-(bromomethyl)-1-propan-2-ylpyrazole-5-carbonitrile;3-[[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-3-yl]methyl]-1-propan-2-ylpyrazole-5-carbonitrile;(6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine.

Molecular Properties

Compound Name4-bromo-3-(bromomethyl)-1-propan-2-ylpyrazole-5-carbonitrile;3-[[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-3-yl]methyl]-1-propan-2-ylpyrazole-5-carbonitrile;(6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine
PubChem CID165013996
Molecular FormulaC38H39BBr2F2N10O3
Molecular Weight892.41 g/mol
Exact Mass890.16
IUPAC Name4-bromo-3-(bromomethyl)-1-propan-2-ylpyrazole-5-carbonitrile;3-[[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-3-yl]methyl]-1-propan-2-ylpyrazole-5-carbonitrile;(6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine
SMILESCC(C)n1nc(CBr)c(Br)c1C#N.CC(C)n1nc(Cc2ccnn2-c2ccc(F)cc2[C@@H](C)O)cc1C#N.C[C@H]1OB(O)c2ccnn2-c2ccc(F)cc21
InChIInChI=1S/C19H20FN5O.C11H10BFN2O2.C8H9Br2N3/c1-12(2)24-17(11-21)10-15(23-24)9-16-6-7-22-25(16)19-5-4-14(20)8-18(19)13(3)26;1-7-9-6-8(13)2-3-10(9)15-11(4-5-14-15)12(16)17-7;1-5(2)13-7(4-11)8(10)6(3-9)12-13/h4-8,10,12-13,26H,9H2,1-3H3;2-7,16H,1H3;5H,3H2,1-2H3/t13-;7-;/m11./s1
InChIKeyKDDHHOXTUSQBSF-ZXPMCHMGSA-N
XLogP7.09
TPSA168.55 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.41
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(bromomethyl)-1-propan-2-ylpyrazole-5-carbonitrile;3-[[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-3-yl]methyl]-1-propan-2-ylpyrazole-5-carbonitrile;(6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine?
The IUPAC name of 4-bromo-3-(bromomethyl)-1-propan-2-ylpyrazole-5-carbonitrile;3-[[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-3-yl]methyl]-1-propan-2-ylpyrazole-5-carbonitrile;(6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine (CID 165013996) is 4-bromo-3-(bromomethyl)-1-propan-2-ylpyrazole-5-carbonitrile;3-[[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-3-yl]methyl]-1-propan-2-ylpyrazole-5-carbonitrile;(6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine.
What is the SMILES notation for 4-bromo-3-(bromomethyl)-1-propan-2-ylpyrazole-5-carbonitrile;3-[[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-3-yl]methyl]-1-propan-2-ylpyrazole-5-carbonitrile;(6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine?
The canonical SMILES for 4-bromo-3-(bromomethyl)-1-propan-2-ylpyrazole-5-carbonitrile;3-[[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-3-yl]methyl]-1-propan-2-ylpyrazole-5-carbonitrile;(6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine is CC(C)n1nc(CBr)c(Br)c1C#N.CC(C)n1nc(Cc2ccnn2-c2ccc(F)cc2[C@@H](C)O)cc1C#N.C[C@H]1OB(O)c2ccnn2-c2ccc(F)cc21.
What is the InChIKey of 4-bromo-3-(bromomethyl)-1-propan-2-ylpyrazole-5-carbonitrile;3-[[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-3-yl]methyl]-1-propan-2-ylpyrazole-5-carbonitrile;(6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine?
The InChIKey is KDDHHOXTUSQBSF-ZXPMCHMGSA-N. The full InChI is InChI=1S/C19H20FN5O.C11H10BFN2O2.C8H9Br2N3/c1-12(2)24-17(11-21)10-15(23-24)9-16-6-7-22-25(16)19-5-4-14(20)8-18(19)13(3)26;1-7-9-6-8(13)2-3-10(9)15-11(4-5-14-15)12(16)17-7;1-5(2)13-7(4-11)8(10)6(3-9)12-13/h4-8,10,12-13,26H,9H2,1-3H3;2-7,16H,1H3;5H,3H2,1-2H3/t13-;7-;/m11./s1.
What are the key properties of 4-bromo-3-(bromomethyl)-1-propan-2-ylpyrazole-5-carbonitrile;3-[[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-3-yl]methyl]-1-propan-2-ylpyrazole-5-carbonitrile;(6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine?
4-bromo-3-(bromomethyl)-1-propan-2-ylpyrazole-5-carbonitrile;3-[[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-3-yl]methyl]-1-propan-2-ylpyrazole-5-carbonitrile;(6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine has a molecular weight of 892.41 g/mol, XLogP of 7.09, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(bromomethyl)-1-propan-2-ylpyrazole-5-carbonitrile;3-[[2-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-3-yl]methyl]-1-propan-2-ylpyrazole-5-carbonitrile;(6R)-8-fluoro-4-hydroxy-6-methyl-6H-pyrazolo[1,5-a][4,1,3]benzoxazaborepine is sourced from PubChem (CID 165013996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).