2-[5-(5-bromo-1-ethylpyrazole-4-carbonyl)pyrazol-1-yl]-5-fluorobenzaldehyde

C16H12BrFN4O2 — CID 164718831

IUPAC2-[5-(5-bromo-1-ethylpyrazole-4-carbonyl)pyrazol-1-yl]-5-fluorobenzaldehyde
SMILESCCn1ncc(C(=O)c2ccnn2-c2ccc(F)cc2C=O)c1Br
InChIInChI=1S/C16H12BrFN4O2/c1-2-21-16(17)12(8-20-21)15(24)14-5-6-19-22(14)13-4-3-11(18)7-10(13)9-23/h3-9H,2H2,1H3
InChIKeyNDASAGPWBQTMBK-UHFFFAOYSA-N
MW391.20 g/mol
LogP3.03
Rot. Bonds5

About 2-[5-(5-bromo-1-ethylpyrazole-4-carbonyl)pyrazol-1-yl]-5-fluorobenzaldehyde

2-[5-(5-bromo-1-ethylpyrazole-4-carbonyl)pyrazol-1-yl]-5-fluorobenzaldehyde (PubChem CID 164718831) has the molecular formula C16H12BrFN4O2 and a molecular weight of 391.20 g/mol. Its IUPAC name is 2-[5-(5-bromo-1-ethylpyrazole-4-carbonyl)pyrazol-1-yl]-5-fluorobenzaldehyde.

Molecular Properties

Compound Name2-[5-(5-bromo-1-ethylpyrazole-4-carbonyl)pyrazol-1-yl]-5-fluorobenzaldehyde
PubChem CID164718831
Molecular FormulaC16H12BrFN4O2
Molecular Weight391.20 g/mol
Exact Mass390.01
IUPAC Name2-[5-(5-bromo-1-ethylpyrazole-4-carbonyl)pyrazol-1-yl]-5-fluorobenzaldehyde
SMILESCCn1ncc(C(=O)c2ccnn2-c2ccc(F)cc2C=O)c1Br
InChIInChI=1S/C16H12BrFN4O2/c1-2-21-16(17)12(8-20-21)15(24)14-5-6-19-22(14)13-4-3-11(18)7-10(13)9-23/h3-9H,2H2,1H3
InChIKeyNDASAGPWBQTMBK-UHFFFAOYSA-N
XLogP3.03
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.20
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Bromo-1H-pyrazol-1-YL)-5-fluorobenzaldehyde
CID 61035018
3-Acetyl-1-(2-fluorophenyl)pyrazole-4-carbaldehyde
CID 88865345
3-Bromo-6-fluoropyrazolo[1,5-a]indol-4-one
CID 140294430
1-[2-[5-[[1-(2,2-Difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone
CID 164718540
1-[2-[5-[[1-(Cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethanone
CID 164718589
1-[2-[5-[(5-Bromo-1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone
CID 164718599
1-[2-[5-[(5-Bromo-1-ethylpyrazol-4-yl)methyl]triazol-1-yl]-5-fluorophenyl]ethanone
CID 164718657
1-[[2-(2-Acetyl-4-fluorophenyl)pyrazol-3-yl]methyl]pyrazole-4-carbonitrile
CID 164718711
(5-Bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanone
CID 164718759
1-(2-Acetyl-4-fluorophenyl)-5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile
CID 164718881
(5-Bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-3-yl]methanone
CID 164718954
3-[2-(4-Fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile
CID 164719010

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-bromo-1-ethylpyrazole-4-carbonyl)pyrazol-1-yl]-5-fluorobenzaldehyde?
The IUPAC name of 2-[5-(5-bromo-1-ethylpyrazole-4-carbonyl)pyrazol-1-yl]-5-fluorobenzaldehyde (CID 164718831) is 2-[5-(5-bromo-1-ethylpyrazole-4-carbonyl)pyrazol-1-yl]-5-fluorobenzaldehyde.
What is the SMILES notation for 2-[5-(5-bromo-1-ethylpyrazole-4-carbonyl)pyrazol-1-yl]-5-fluorobenzaldehyde?
The canonical SMILES for 2-[5-(5-bromo-1-ethylpyrazole-4-carbonyl)pyrazol-1-yl]-5-fluorobenzaldehyde is CCn1ncc(C(=O)c2ccnn2-c2ccc(F)cc2C=O)c1Br.
What is the InChIKey of 2-[5-(5-bromo-1-ethylpyrazole-4-carbonyl)pyrazol-1-yl]-5-fluorobenzaldehyde?
The InChIKey is NDASAGPWBQTMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN4O2/c1-2-21-16(17)12(8-20-21)15(24)14-5-6-19-22(14)13-4-3-11(18)7-10(13)9-23/h3-9H,2H2,1H3.
What are the key properties of 2-[5-(5-bromo-1-ethylpyrazole-4-carbonyl)pyrazol-1-yl]-5-fluorobenzaldehyde?
2-[5-(5-bromo-1-ethylpyrazole-4-carbonyl)pyrazol-1-yl]-5-fluorobenzaldehyde has a molecular weight of 391.20 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-bromo-1-ethylpyrazole-4-carbonyl)pyrazol-1-yl]-5-fluorobenzaldehyde is sourced from PubChem (CID 164718831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).