2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-(3-ethyl-1-methylpyrazol-5-yl)methanol;3-ethyl-1-methylpyrazole-5-carbaldehyde

C24H27Cl2IN6O2 — CID 165037120

IUPAC2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-(3-ethyl-1-methylpyrazol-5-yl)methanol;3-ethyl-1-methylpyrazole-5-carbaldehyde
SMILESCCc1cc(C(O)c2cccnc2Cl)n(C)n1.CCc1cc(C=O)n(C)n1.Clc1ncccc1I
InChIInChI=1S/C12H14ClN3O.C7H10N2O.C5H3ClIN/c1-3-8-7-10(16(2)15-8)11(17)9-5-4-6-14-12(9)13;1-3-6-4-7(5-10)9(2)8-6;6-5-4(7)2-1-3-8-5/h4-7,11,17H,3H2,1-2H3;4-5H,3H2,1-2H3;1-3H
InChIKeyNOAYQTBFYDYJKE-UHFFFAOYSA-N
MW629.33 g/mol
LogP5.25
Rot. Bonds5

About 2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-(3-ethyl-1-methylpyrazol-5-yl)methanol;3-ethyl-1-methylpyrazole-5-carbaldehyde

2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-(3-ethyl-1-methylpyrazol-5-yl)methanol;3-ethyl-1-methylpyrazole-5-carbaldehyde (PubChem CID 165037120) has the molecular formula C24H27Cl2IN6O2 and a molecular weight of 629.33 g/mol. Its IUPAC name is 2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-(3-ethyl-1-methylpyrazol-5-yl)methanol;3-ethyl-1-methylpyrazole-5-carbaldehyde.

Molecular Properties

Compound Name2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-(3-ethyl-1-methylpyrazol-5-yl)methanol;3-ethyl-1-methylpyrazole-5-carbaldehyde
PubChem CID165037120
Molecular FormulaC24H27Cl2IN6O2
Molecular Weight629.33 g/mol
Exact Mass628.06
IUPAC Name2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-(3-ethyl-1-methylpyrazol-5-yl)methanol;3-ethyl-1-methylpyrazole-5-carbaldehyde
SMILESCCc1cc(C(O)c2cccnc2Cl)n(C)n1.CCc1cc(C=O)n(C)n1.Clc1ncccc1I
InChIInChI=1S/C12H14ClN3O.C7H10N2O.C5H3ClIN/c1-3-8-7-10(16(2)15-8)11(17)9-5-4-6-14-12(9)13;1-3-6-4-7(5-10)9(2)8-6;6-5-4(7)2-1-3-8-5/h4-7,11,17H,3H2,1-2H3;4-5H,3H2,1-2H3;1-3H
InChIKeyNOAYQTBFYDYJKE-UHFFFAOYSA-N
XLogP5.25
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.33
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-(6-Chloro-3-pyridinyl)-3-propan-2-yl-3,4,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraene-11-carboxylic acid
CID 45380771
(4-Chloro-2-methylphenyl)-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)methanol;5-chloro-1-methyl-3-pyridin-2-ylpyrazole-4-carbaldehyde
CID 159139558
Magnesium;ethane;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carbaldehyde;1-[1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]propan-1-ol;chloride
CID 159396221
4-(6-Chloro-1,5-naphthyridin-3-yl)-1-methylpyrazole-3-carbaldehyde;[4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazol-3-yl]methanol
CID 159551802
Magnesium;ethane;1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazole-5-carbaldehyde;1-[1-[2-(4-fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]propan-1-ol;methane;chloride
CID 160114125
1-Methyl-3-pyridin-3-ylpyrazole-5-carbonyl chloride;1-methyl-3-pyridin-3-ylpyrazole-5-carboxylic acid;thionyl dichloride
CID 160538581
2-(5-Chloro-1-methylpyrazol-4-yl)pyridine-4-carboxylic acid;2-(1-methylpyrazol-4-yl)pyridine-4-carboxylic acid
CID 161069218
2-Chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol;1-(cyclopropylmethyl)pyrazole-4-carbaldehyde
CID 164950197
(2-Chloro-3-pyridinyl)-(3-ethyl-1-methylpyrazol-5-yl)methanol
CID 164981703
3-Bromo-1-methylpyrazole-5-carbonitrile;4-chloropyridine-3-carbaldehyde;3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile
CID 165048136
2-Chloropyridine-3-carbaldehyde;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol;1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole
CID 165067590
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-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-(3-ethyl-1-methylpyrazol-5-yl)methanol;3-ethyl-1-methylpyrazole-5-carbaldehyde?
The IUPAC name of 2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-(3-ethyl-1-methylpyrazol-5-yl)methanol;3-ethyl-1-methylpyrazole-5-carbaldehyde (CID 165037120) is 2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-(3-ethyl-1-methylpyrazol-5-yl)methanol;3-ethyl-1-methylpyrazole-5-carbaldehyde.
What is the SMILES notation for 2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-(3-ethyl-1-methylpyrazol-5-yl)methanol;3-ethyl-1-methylpyrazole-5-carbaldehyde?
The canonical SMILES for 2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-(3-ethyl-1-methylpyrazol-5-yl)methanol;3-ethyl-1-methylpyrazole-5-carbaldehyde is CCc1cc(C(O)c2cccnc2Cl)n(C)n1.CCc1cc(C=O)n(C)n1.Clc1ncccc1I.
What is the InChIKey of 2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-(3-ethyl-1-methylpyrazol-5-yl)methanol;3-ethyl-1-methylpyrazole-5-carbaldehyde?
The InChIKey is NOAYQTBFYDYJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O.C7H10N2O.C5H3ClIN/c1-3-8-7-10(16(2)15-8)11(17)9-5-4-6-14-12(9)13;1-3-6-4-7(5-10)9(2)8-6;6-5-4(7)2-1-3-8-5/h4-7,11,17H,3H2,1-2H3;4-5H,3H2,1-2H3;1-3H.
What are the key properties of 2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-(3-ethyl-1-methylpyrazol-5-yl)methanol;3-ethyl-1-methylpyrazole-5-carbaldehyde?
2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-(3-ethyl-1-methylpyrazol-5-yl)methanol;3-ethyl-1-methylpyrazole-5-carbaldehyde has a molecular weight of 629.33 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-(3-ethyl-1-methylpyrazol-5-yl)methanol;3-ethyl-1-methylpyrazole-5-carbaldehyde is sourced from PubChem (CID 165037120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).