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

C36H32Br2F2N10O2 — CID 165054105

IUPAC1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile;5-[(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.CCn1ncc(Cc2cc(C#N)nn2-c2ccc(F)cc2C(C)O)c1Br
InChIInChI=1S/C18H17BrFN5O.C18H15BrFN5O/c2*1-3-24-18(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;4-5,7-8,10H,3,6H2,1-2H3
InChIKeyQDAAODCJUJIEKW-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-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile

1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile (PubChem CID 165054105) 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-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile
PubChem CID165054105
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-3-carbonitrile;5-[(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.CCn1ncc(Cc2cc(C#N)nn2-c2ccc(F)cc2C(C)O)c1Br
InChIInChI=1S/C18H17BrFN5O.C18H15BrFN5O/c2*1-3-24-18(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;4-5,7-8,10H,3,6H2,1-2H3
InChIKeyQDAAODCJUJIEKW-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-3-carbonitrile;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

(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
1-Ethylpyrazole-4-carbaldehyde;(1-ethylpyrazol-4-yl)-[1-[4-fluoro-2-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol;[5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol
CID 165013413
5-Bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol;1-(4-fluoro-2-iodophenyl)-5-iodo-3-(trifluoromethyl)pyrazole
CID 165036374
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile?
The IUPAC name of 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile (CID 165054105) is 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile?
The canonical SMILES for 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile;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.CCn1ncc(Cc2cc(C#N)nn2-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-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile?
The InChIKey is QDAAODCJUJIEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN5O.C18H15BrFN5O/c2*1-3-24-18(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;4-5,7-8,10H,3,6H2,1-2H3.
What are the key properties of 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile?
1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]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 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-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 165054105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).