2-(4-fluoro-2-iodophenyl)-5-methylpyrazole-3-carbaldehyde;5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-iodo-1-methylpyrazole-3-carbonitrile

C32H25F2I3N10O2 — CID 165057064

IUPAC2-(4-fluoro-2-iodophenyl)-5-methylpyrazole-3-carbaldehyde;5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-iodo-1-methylpyrazole-3-carbonitrile
SMILESCc1cc(C(O)c2cc(C#N)nn2C)n(-c2ccc(F)cc2I)n1.Cc1cc(C=O)n(-c2ccc(F)cc2I)n1.Cn1nc(C#N)cc1I
InChIInChI=1S/C16H13FIN5O.C11H8FIN2O.C5H4IN3/c1-9-5-15(16(24)14-7-11(8-19)21-22(14)2)23(20-9)13-4-3-10(17)6-12(13)18;1-7-4-9(6-16)15(14-7)11-3-2-8(12)5-10(11)13;1-9-5(6)2-4(3-7)8-9/h3-7,16,24H,1-2H3;2-6H,1H3;2H,1H3
InChIKeyQPGDXDIERIYPRJ-UHFFFAOYSA-N
MW1000.33 g/mol
LogP6.24
Rot. Bonds5

About 2-(4-fluoro-2-iodophenyl)-5-methylpyrazole-3-carbaldehyde;5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-iodo-1-methylpyrazole-3-carbonitrile

2-(4-fluoro-2-iodophenyl)-5-methylpyrazole-3-carbaldehyde;5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-iodo-1-methylpyrazole-3-carbonitrile (PubChem CID 165057064) has the molecular formula C32H25F2I3N10O2 and a molecular weight of 1000.33 g/mol. Its IUPAC name is 2-(4-fluoro-2-iodophenyl)-5-methylpyrazole-3-carbaldehyde;5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-iodo-1-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name2-(4-fluoro-2-iodophenyl)-5-methylpyrazole-3-carbaldehyde;5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-iodo-1-methylpyrazole-3-carbonitrile
PubChem CID165057064
Molecular FormulaC32H25F2I3N10O2
Molecular Weight1000.33 g/mol
Exact Mass999.93
IUPAC Name2-(4-fluoro-2-iodophenyl)-5-methylpyrazole-3-carbaldehyde;5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-iodo-1-methylpyrazole-3-carbonitrile
SMILESCc1cc(C(O)c2cc(C#N)nn2C)n(-c2ccc(F)cc2I)n1.Cc1cc(C=O)n(-c2ccc(F)cc2I)n1.Cn1nc(C#N)cc1I
InChIInChI=1S/C16H13FIN5O.C11H8FIN2O.C5H4IN3/c1-9-5-15(16(24)14-7-11(8-19)21-22(14)2)23(20-9)13-4-3-10(17)6-12(13)18;1-7-4-9(6-16)15(14-7)11-3-2-8(12)5-10(11)13;1-9-5(6)2-4(3-7)8-9/h3-7,16,24H,1-2H3;2-6H,1H3;2H,1H3
InChIKeyQPGDXDIERIYPRJ-UHFFFAOYSA-N
XLogP6.24
TPSA156.16 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.33
LogP ≤ 56.24
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-[[2-(4-Fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methyl]-1-methylpyrazole-3-carbonitrile
CID 165010536
1-(Cyclopropylmethyl)-4-iodo-3-methylpyrazole;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol;2-(4-fluoro-2-iodophenyl)-5-methylpyrazole-3-carbaldehyde
CID 165021010
3-Ethyl-5-iodo-1-methylpyrazole;(3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol;2-(4-fluoro-2-iodophenyl)-5-methylpyrazole-3-carbaldehyde
CID 165034433
1-(Cyclopropylmethyl)-4-iodopyrazole;[1-(cyclopropylmethyl)pyrazol-4-yl]-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol;2-(4-fluoro-2-iodophenyl)-5-methylpyrazole-3-carbaldehyde
CID 165042443
3-Chloro-1-ethyl-4-iodopyrazole;(3-chloro-1-ethylpyrazol-4-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol;2-(4-fluoro-2-iodophenyl)-5-methylpyrazole-3-carbaldehyde
CID 165096627

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-iodophenyl)-5-methylpyrazole-3-carbaldehyde;5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-iodo-1-methylpyrazole-3-carbonitrile?
The IUPAC name of 2-(4-fluoro-2-iodophenyl)-5-methylpyrazole-3-carbaldehyde;5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-iodo-1-methylpyrazole-3-carbonitrile (CID 165057064) is 2-(4-fluoro-2-iodophenyl)-5-methylpyrazole-3-carbaldehyde;5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-iodo-1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 2-(4-fluoro-2-iodophenyl)-5-methylpyrazole-3-carbaldehyde;5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-iodo-1-methylpyrazole-3-carbonitrile?
The canonical SMILES for 2-(4-fluoro-2-iodophenyl)-5-methylpyrazole-3-carbaldehyde;5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-iodo-1-methylpyrazole-3-carbonitrile is Cc1cc(C(O)c2cc(C#N)nn2C)n(-c2ccc(F)cc2I)n1.Cc1cc(C=O)n(-c2ccc(F)cc2I)n1.Cn1nc(C#N)cc1I.
What is the InChIKey of 2-(4-fluoro-2-iodophenyl)-5-methylpyrazole-3-carbaldehyde;5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-iodo-1-methylpyrazole-3-carbonitrile?
The InChIKey is QPGDXDIERIYPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FIN5O.C11H8FIN2O.C5H4IN3/c1-9-5-15(16(24)14-7-11(8-19)21-22(14)2)23(20-9)13-4-3-10(17)6-12(13)18;1-7-4-9(6-16)15(14-7)11-3-2-8(12)5-10(11)13;1-9-5(6)2-4(3-7)8-9/h3-7,16,24H,1-2H3;2-6H,1H3;2H,1H3.
What are the key properties of 2-(4-fluoro-2-iodophenyl)-5-methylpyrazole-3-carbaldehyde;5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-iodo-1-methylpyrazole-3-carbonitrile?
2-(4-fluoro-2-iodophenyl)-5-methylpyrazole-3-carbaldehyde;5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-iodo-1-methylpyrazole-3-carbonitrile has a molecular weight of 1000.33 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-iodophenyl)-5-methylpyrazole-3-carbaldehyde;5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-iodo-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 165057064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).