1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-4-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-4-carbonitrile

C36H32Br2F2N10O2 — CID 164982323

IUPAC1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-4-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-4-carbonitrile
SMILESCCn1ncc(Cc2c(C#N)cnn2-c2ccc(F)cc2C(C)=O)c1Br.CCn1ncc(Cc2c(C#N)cnn2-c2ccc(F)cc2C(C)O)c1Br
InChIInChI=1S/C18H17BrFN5O.C18H15BrFN5O/c2*1-3-24-18(19)12(9-22-24)6-17-13(8-21)10-23-25(17)16-5-4-14(20)7-15(16)11(2)26/h4-5,7,9-11,26H,3,6H2,1-2H3;4-5,7,9-10H,3,6H2,1-2H3
InChIKeyFRAWBUXIUBSTBP-UHFFFAOYSA-N
MW834.52 g/mol
LogP7.16
Rot. Bonds10

About 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-4-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-4-carbonitrile

1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-4-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-4-carbonitrile (PubChem CID 164982323) has the molecular formula C36H32Br2F2N10O2 and a molecular weight of 834.52 g/mol. Its IUPAC name is 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-4-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-4-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-4-carbonitrile
PubChem CID164982323
Molecular FormulaC36H32Br2F2N10O2
Molecular Weight834.52 g/mol
Exact Mass832.10
IUPAC Name1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-4-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-4-carbonitrile
SMILESCCn1ncc(Cc2c(C#N)cnn2-c2ccc(F)cc2C(C)=O)c1Br.CCn1ncc(Cc2c(C#N)cnn2-c2ccc(F)cc2C(C)O)c1Br
InChIInChI=1S/C18H17BrFN5O.C18H15BrFN5O/c2*1-3-24-18(19)12(9-22-24)6-17-13(8-21)10-23-25(17)16-5-4-14(20)7-15(16)11(2)26/h4-5,7,9-11,26H,3,6H2,1-2H3;4-5,7,9-10H,3,6H2,1-2H3
InChIKeyFRAWBUXIUBSTBP-UHFFFAOYSA-N
XLogP7.16
TPSA156.16 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.52
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-4-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-4-carbonitrile with MolForge

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Related Compounds

(5-Bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-3-yl]methanone
CID 164718954
(5-Bromo-1-ethylpyrazol-4-yl)-[4-fluoro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]methanone
CID 164719214
5-Bromo-4-[[1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-ethylpyrazole;1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone
CID 165039269
5-[[1-(2,2-Difluoroethyl)pyrazol-4-yl]methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazole;1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone
CID 165041185
1-[2-[5-[(5-Bromo-1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol;1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone
CID 165108130
(5-Bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-3-yl]methanone
CID 167387736
Magnesium;carbanide;2-[5-(1-ethylpyrazole-4-carbonyl)-3-fluoropyrazol-1-yl]-5-fluorobenzaldehyde;(1-ethylpyrazol-4-yl)-[3-fluoro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]methanone;bromide
CID 164951142
1-[2-[5-[(5-Bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanol;1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone
CID 164971474
[2-[5-[(4-Bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]methanol;methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate
CID 164974558
5-Bromo-1-ethylpyrazole-4-carbaldehyde;5-[(5-bromo-1-ethylpyrazol-4-yl)-hydroxymethyl]-1-(4-fluoro-2-iodophenyl)pyrazole-3-carbonitrile;1-(4-fluoro-2-iodophenyl)pyrazole-3-carbonitrile
CID 164988355
Magnesium;2-[5-(5-bromo-1-ethylpyrazole-4-carbonyl)pyrazol-1-yl]-5-fluorobenzaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-3-yl]methanone;carbanide;bromide
CID 164989232
Magnesium;carbanide;3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;3-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;bromide
CID 164992240

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-4-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-4-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-4-carbonitrile (CID 164982323) is 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-4-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-4-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-4-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-4-carbonitrile is CCn1ncc(Cc2c(C#N)cnn2-c2ccc(F)cc2C(C)=O)c1Br.CCn1ncc(Cc2c(C#N)cnn2-c2ccc(F)cc2C(C)O)c1Br.
What is the InChIKey of 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-4-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-4-carbonitrile?
The InChIKey is FRAWBUXIUBSTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN5O.C18H15BrFN5O/c2*1-3-24-18(19)12(9-22-24)6-17-13(8-21)10-23-25(17)16-5-4-14(20)7-15(16)11(2)26/h4-5,7,9-11,26H,3,6H2,1-2H3;4-5,7,9-10H,3,6H2,1-2H3.
What are the key properties of 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-4-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-4-carbonitrile?
1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-4-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-4-carbonitrile has a molecular weight of 834.52 g/mol, XLogP of 7.16, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-4-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 164982323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).