3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde;hydrochloride

C38H40Cl2N6O6 — CID 162079929

IUPAC3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde;hydrochloride
SMILESCC(C)n1nccc1-c1ncccc1CCl.CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O.Cl.O=Cc1c(O)cccc1O
InChIInChI=1S/C19H19N3O3.C12H14ClN3.C7H6O3.ClH/c1-13(2)22-16(8-10-21-22)19-14(5-4-9-20-19)12-25-18-7-3-6-17(24)15(18)11-23;1-9(2)16-11(5-7-15-16)12-10(8-13)4-3-6-14-12;8-4-5-6(9)2-1-3-7(5)10;/h3-11,13,24H,12H2,1-2H3;3-7,9H,8H2,1-2H3;1-4,9-10H;1H
InChIKeyIQFHEDUEDFYLIO-UHFFFAOYSA-N
MW747.68 g/mol
LogP8.22
Rot. Bonds10

About 3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde;hydrochloride

3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde;hydrochloride (PubChem CID 162079929) has the molecular formula C38H40Cl2N6O6 and a molecular weight of 747.68 g/mol. Its IUPAC name is 3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde;hydrochloride.

Molecular Properties

Compound Name3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde;hydrochloride
PubChem CID162079929
Molecular FormulaC38H40Cl2N6O6
Molecular Weight747.68 g/mol
Exact Mass746.24
IUPAC Name3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde;hydrochloride
SMILESCC(C)n1nccc1-c1ncccc1CCl.CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O.Cl.O=Cc1c(O)cccc1O
InChIInChI=1S/C19H19N3O3.C12H14ClN3.C7H6O3.ClH/c1-13(2)22-16(8-10-21-22)19-14(5-4-9-20-19)12-25-18-7-3-6-17(24)15(18)11-23;1-9(2)16-11(5-7-15-16)12-10(8-13)4-3-6-14-12;8-4-5-6(9)2-1-3-7(5)10;/h3-11,13,24H,12H2,1-2H3;3-7,9H,8H2,1-2H3;1-4,9-10H;1H
InChIKeyIQFHEDUEDFYLIO-UHFFFAOYSA-N
XLogP8.22
TPSA165.48 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.68
LogP ≤ 58.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde;hydrochloride?
The IUPAC name of 3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde;hydrochloride (CID 162079929) is 3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde;hydrochloride.
What is the SMILES notation for 3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde;hydrochloride?
The canonical SMILES for 3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde;hydrochloride is CC(C)n1nccc1-c1ncccc1CCl.CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O.Cl.O=Cc1c(O)cccc1O.
What is the InChIKey of 3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde;hydrochloride?
The InChIKey is IQFHEDUEDFYLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3.C12H14ClN3.C7H6O3.ClH/c1-13(2)22-16(8-10-21-22)19-14(5-4-9-20-19)12-25-18-7-3-6-17(24)15(18)11-23;1-9(2)16-11(5-7-15-16)12-10(8-13)4-3-6-14-12;8-4-5-6(9)2-1-3-7(5)10;/h3-11,13,24H,12H2,1-2H3;3-7,9H,8H2,1-2H3;1-4,9-10H;1H.
What are the key properties of 3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde;hydrochloride?
3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde;hydrochloride has a molecular weight of 747.68 g/mol, XLogP of 8.22, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde;hydrochloride is sourced from PubChem (CID 162079929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).