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

C32H29Cl2F2I3N8O2 — CID 165096627

IUPAC3-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
SMILESCCn1cc(C(O)c2cc(C)nn2-c2ccc(F)cc2I)c(Cl)n1.CCn1cc(I)c(Cl)n1.Cc1cc(C=O)n(-c2ccc(F)cc2I)n1
InChIInChI=1S/C16H15ClFIN4O.C11H8FIN2O.C5H6ClIN2/c1-3-22-8-11(16(17)21-22)15(24)14-6-9(2)20-23(14)13-5-4-10(18)7-12(13)19;1-7-4-9(6-16)15(14-7)11-3-2-8(12)5-10(11)13;1-2-9-3-4(7)5(6)8-9/h4-8,15,24H,3H2,1-2H3;2-6H,1H3;3H,2H2,1H3
InChIKeyXPTJNHGJRLGSIA-UHFFFAOYSA-N
MW1047.25 g/mol
LogP8.77
Rot. Bonds7

About 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

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 (PubChem CID 165096627) has the molecular formula C32H29Cl2F2I3N8O2 and a molecular weight of 1047.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID165096627
Molecular FormulaC32H29Cl2F2I3N8O2
Molecular Weight1047.25 g/mol
Exact Mass1045.89
IUPAC Name3-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
SMILESCCn1cc(C(O)c2cc(C)nn2-c2ccc(F)cc2I)c(Cl)n1.CCn1cc(I)c(Cl)n1.Cc1cc(C=O)n(-c2ccc(F)cc2I)n1
InChIInChI=1S/C16H15ClFIN4O.C11H8FIN2O.C5H6ClIN2/c1-3-22-8-11(16(17)21-22)15(24)14-6-9(2)20-23(14)13-5-4-10(18)7-12(13)19;1-7-4-9(6-16)15(14-7)11-3-2-8(12)5-10(11)13;1-2-9-3-4(7)5(6)8-9/h4-8,15,24H,3H2,1-2H3;2-6H,1H3;3H,2H2,1H3
InChIKeyXPTJNHGJRLGSIA-UHFFFAOYSA-N
XLogP8.77
TPSA108.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.25
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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-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
[3-Chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanol;[2-(3-chloropyrazol-1-yl)-5-fluorophenyl]methanol;1-ethylpyrazole-4-carbaldehyde
CID 164987416
[1-[2-[[Tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;[3-chloro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone
CID 165016383
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
2-Chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-(3-ethyl-1-methylpyrazol-5-yl)methanol;3-ethyl-1-methylpyrazole-5-carbaldehyde
CID 165037120
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
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
Magnesium;carbanide;2-[3-chloro-5-(1-ethylpyrazole-4-carbonyl)pyrazol-1-yl]-5-fluorobenzaldehyde;[3-chloro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone;bromide
CID 165070079
1-[2-[5-[(3-Chloro-1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethanol;1-[2-[5-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethanone
CID 165081717

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1cc(C(O)c2cc(C)nn2-c2ccc(F)cc2I)c(Cl)n1.CCn1cc(I)c(Cl)n1.Cc1cc(C=O)n(-c2ccc(F)cc2I)n1.
What is the InChIKey of 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?
The InChIKey is XPTJNHGJRLGSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFIN4O.C11H8FIN2O.C5H6ClIN2/c1-3-22-8-11(16(17)21-22)15(24)14-6-9(2)20-23(14)13-5-4-10(18)7-12(13)19;1-7-4-9(6-16)15(14-7)11-3-2-8(12)5-10(11)13;1-2-9-3-4(7)5(6)8-9/h4-8,15,24H,3H2,1-2H3;2-6H,1H3;3H,2H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 1047.25 g/mol, XLogP of 8.77, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165096627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).