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

C32H24Br2F2I2N10O2 — CID 164988355

IUPAC5-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
SMILESCCn1ncc(C(O)c2cc(C#N)nn2-c2ccc(F)cc2I)c1Br.CCn1ncc(C=O)c1Br.N#Cc1ccn(-c2ccc(F)cc2I)n1
InChIInChI=1S/C16H12BrFIN5O.C10H5FIN3.C6H7BrN2O/c1-2-23-16(17)11(8-21-23)15(25)14-6-10(7-20)22-24(14)13-4-3-9(18)5-12(13)19;11-7-1-2-10(9(12)5-7)15-4-3-8(6-13)14-15;1-2-9-6(7)5(4-10)3-8-9/h3-6,8,15,25H,2H2,1H3;1-5H;3-4H,2H2,1H3
InChIKeyGMLFPMQFWXMHMZ-UHFFFAOYSA-N
MW1032.22 g/mol
LogP7.51
Rot. Bonds7

About 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

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 (PubChem CID 164988355) has the molecular formula C32H24Br2F2I2N10O2 and a molecular weight of 1032.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID164988355
Molecular FormulaC32H24Br2F2I2N10O2
Molecular Weight1032.22 g/mol
Exact Mass1029.85
IUPAC Name5-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
SMILESCCn1ncc(C(O)c2cc(C#N)nn2-c2ccc(F)cc2I)c1Br.CCn1ncc(C=O)c1Br.N#Cc1ccn(-c2ccc(F)cc2I)n1
InChIInChI=1S/C16H12BrFIN5O.C10H5FIN3.C6H7BrN2O/c1-2-23-16(17)11(8-21-23)15(25)14-6-10(7-20)22-24(14)13-4-3-9(18)5-12(13)19;11-7-1-2-10(9(12)5-7)15-4-3-8(6-13)14-15;1-2-9-6(7)5(4-10)3-8-9/h3-6,8,15,25H,2H2,1H3;1-5H;3-4H,2H2,1H3
InChIKeyGMLFPMQFWXMHMZ-UHFFFAOYSA-N
XLogP7.51
TPSA156.16 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001032.22
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

5-[(5-Bromo-1-ethylpyrazol-4-yl)-hydroxymethyl]-1-(4-fluoro-2-iodophenyl)pyrazole-3-carbonitrile
CID 164719545
1-(2,2-Difluoroethyl)pyrazole-4-carbaldehyde;[1-(2,2-difluoroethyl)pyrazol-4-yl]-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol;1-(4-fluoro-2-iodophenyl)-5-iodo-3-(trifluoromethyl)pyrazole
CID 164970395
(5-Bromo-1-ethylpyrazol-4-yl)-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol
CID 164985610
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
[1-(2,2-Difluoroethyl)pyrazol-4-yl]-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol;5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazole
CID 165058449
5-[(5-Bromo-1-ethylpyrazol-4-yl)-hydroxymethyl]-1-(4-fluoro-2-iodophenyl)pyrazole-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-(4-fluoro-2-iodophenyl)pyrazole-3-carbonitrile
CID 164964117
5-[Hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;3-iodo-1-methylpyrazole-4-carbaldehyde;1-methylpyrazole-3-carbonitrile
CID 164971374
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-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanol;1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole
CID 164986551
3-Bromo-5-[(1-ethylpyrazol-4-yl)methyl]-1-(4-fluoro-2-iodophenyl)pyrazole;[3-bromo-1-(4-fluoro-2-iodophenyl)pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol
CID 165008124
5-Bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol;1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazole
CID 165010182

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1ncc(C(O)c2cc(C#N)nn2-c2ccc(F)cc2I)c1Br.CCn1ncc(C=O)c1Br.N#Cc1ccn(-c2ccc(F)cc2I)n1.
What is the InChIKey of 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?
The InChIKey is GMLFPMQFWXMHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFIN5O.C10H5FIN3.C6H7BrN2O/c1-2-23-16(17)11(8-21-23)15(25)14-6-10(7-20)22-24(14)13-4-3-9(18)5-12(13)19;11-7-1-2-10(9(12)5-7)15-4-3-8(6-13)14-15;1-2-9-6(7)5(4-10)3-8-9/h3-6,8,15,25H,2H2,1H3;1-5H;3-4H,2H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 1032.22 g/mol, XLogP of 7.51, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164988355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).