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

C18H15BrFN5O — CID 164718881

IUPAC1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile
SMILESCCn1ncc(Cc2cc(C#N)nn2-c2ccc(F)cc2C(C)=O)c1Br
InChIInChI=1S/C18H15BrFN5O/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/h4-5,7-8,10H,3,6H2,1-2H3
InChIKeyVGSGZTBEBJQEBL-UHFFFAOYSA-N
MW416.25 g/mol
LogP3.66
Rot. Bonds5

About 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile

1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile (PubChem CID 164718881) has the molecular formula C18H15BrFN5O and a molecular weight of 416.25 g/mol. Its IUPAC name is 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile
PubChem CID164718881
Molecular FormulaC18H15BrFN5O
Molecular Weight416.25 g/mol
Exact Mass415.04
IUPAC Name1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile
SMILESCCn1ncc(Cc2cc(C#N)nn2-c2ccc(F)cc2C(C)=O)c1Br
InChIInChI=1S/C18H15BrFN5O/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/h4-5,7-8,10H,3,6H2,1-2H3
InChIKeyVGSGZTBEBJQEBL-UHFFFAOYSA-N
XLogP3.66
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.25
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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?
The IUPAC name of 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile (CID 164718881) is 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]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?
The canonical SMILES for 1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile is 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?
The InChIKey is VGSGZTBEBJQEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN5O/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/h4-5,7-8,10H,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?
1-(2-acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile has a molecular weight of 416.25 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 164718881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).