5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile

C18H17BrFN5O — CID 164719373

IUPAC5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile
SMILESCCn1ncc(Cc2cc(C#N)nn2-c2ccc(F)cc2C(C)O)c1Br
InChIInChI=1S/C18H17BrFN5O/c1-3-24-18(19)12(10-22-24)6-15-8-14(9-21)23-25(15)17-5-4-13(20)7-16(17)11(2)26/h4-5,7-8,10-11,26H,3,6H2,1-2H3
InChIKeyPQZVWJLSIFNSFG-UHFFFAOYSA-N
MW418.27 g/mol
LogP3.51
Rot. Bonds5

About 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile

5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile (PubChem CID 164719373) has the molecular formula C18H17BrFN5O and a molecular weight of 418.27 g/mol. Its IUPAC name is 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile
PubChem CID164719373
Molecular FormulaC18H17BrFN5O
Molecular Weight418.27 g/mol
Exact Mass417.06
IUPAC Name5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile
SMILESCCn1ncc(Cc2cc(C#N)nn2-c2ccc(F)cc2C(C)O)c1Br
InChIInChI=1S/C18H17BrFN5O/c1-3-24-18(19)12(10-22-24)6-15-8-14(9-21)23-25(15)17-5-4-13(20)7-16(17)11(2)26/h4-5,7-8,10-11,26H,3,6H2,1-2H3
InChIKeyPQZVWJLSIFNSFG-UHFFFAOYSA-N
XLogP3.51
TPSA79.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.27
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile with MolForge

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Related Compounds

1-[2-fluoro-6-(1H-pyrazol-1-yl)phenyl]ethan-1-ol
CID 43506231
1-(5-Fluoro-2-pyrazol-1-ylphenyl)ethanol
CID 43506234
1-[5-Fluoro-2-(3-methylpyrazol-1-yl)phenyl]ethanol
CID 62488122
(1R)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethanol
CID 63372041
2,2,2-Trifluoro-1-[5-fluoro-2-(3-methylpyrazol-1-yl)phenyl]ethanol
CID 66742507
(1R)-2,2,2-trifluoro-1-[5-fluoro-2-(3-methylpyrazol-1-yl)phenyl]ethanol
CID 66742508
2,2,2-Trifluoro-1-[2-(3-methylpyrazol-1-yl)phenyl]ethanol
CID 66743060
(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)phenyl]ethanol
CID 66743061
cyclohexyl[1-(4-fluoro-2-methylphenyl)-3-methyl-1H-pyrazol-4-yl]methanol
CID 66777264
(1R)-1-[5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol
CID 78941349
(1R)-1-[5-bromo-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanol
CID 117942016
(R)-1-(4-Bromo-2-(3-methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethanol
CID 117942080

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile?
The IUPAC name of 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile (CID 164719373) is 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile?
The canonical SMILES for 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile is CCn1ncc(Cc2cc(C#N)nn2-c2ccc(F)cc2C(C)O)c1Br.
What is the InChIKey of 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile?
The InChIKey is PQZVWJLSIFNSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN5O/c1-3-24-18(19)12(10-22-24)6-15-8-14(9-21)23-25(15)17-5-4-13(20)7-16(17)11(2)26/h4-5,7-8,10-11,26H,3,6H2,1-2H3.
What are the key properties of 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile?
5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile has a molecular weight of 418.27 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 164719373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).