3-chloro-2-methyl-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde

C20H20ClN3O2 — CID 90438097

IUPAC3-chloro-2-methyl-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde
SMILESCc1c(Cl)ccc(OCc2cccnc2-c2ccnn2C(C)C)c1C=O
InChIInChI=1S/C20H20ClN3O2/c1-13(2)24-18(8-10-23-24)20-15(5-4-9-22-20)12-26-19-7-6-17(21)14(3)16(19)11-25/h4-11,13H,12H2,1-3H3
InChIKeyGMJMNNIVAGGBIV-UHFFFAOYSA-N
MW369.85 g/mol
LogP4.88
Rot. Bonds6

About 3-chloro-2-methyl-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde

3-chloro-2-methyl-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde (PubChem CID 90438097) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is 3-chloro-2-methyl-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde.

Molecular Properties

Compound Name3-chloro-2-methyl-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde
PubChem CID90438097
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name3-chloro-2-methyl-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde
SMILESCc1c(Cl)ccc(OCc2cccnc2-c2ccnn2C(C)C)c1C=O
InChIInChI=1S/C20H20ClN3O2/c1-13(2)24-18(8-10-23-24)20-15(5-4-9-22-20)12-26-19-7-6-17(21)14(3)16(19)11-25/h4-11,13H,12H2,1-3H3
InChIKeyGMJMNNIVAGGBIV-UHFFFAOYSA-N
XLogP4.88
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde?
The IUPAC name of 3-chloro-2-methyl-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde (CID 90438097) is 3-chloro-2-methyl-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde.
What is the SMILES notation for 3-chloro-2-methyl-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde?
The canonical SMILES for 3-chloro-2-methyl-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde is Cc1c(Cl)ccc(OCc2cccnc2-c2ccnn2C(C)C)c1C=O.
What is the InChIKey of 3-chloro-2-methyl-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde?
The InChIKey is GMJMNNIVAGGBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-13(2)24-18(8-10-23-24)20-15(5-4-9-22-20)12-26-19-7-6-17(21)14(3)16(19)11-25/h4-11,13H,12H2,1-3H3.
What are the key properties of 3-chloro-2-methyl-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde?
3-chloro-2-methyl-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde has a molecular weight of 369.85 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde is sourced from PubChem (CID 90438097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).