2-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohepta-1,4,6-trien-1-yl]cyclopropane-1-carbaldehyde

C20H19N3O2 — CID 137487647

IUPAC2-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohepta-1,4,6-trien-1-yl]cyclopropane-1-carbaldehyde
SMILESO=CC1CC1C1=CCC=CC(COc2ccc(-c3ccn[nH]3)nc2)=C1
InChIInChI=1S/C20H19N3O2/c24-12-16-10-18(16)15-4-2-1-3-14(9-15)13-25-17-5-6-19(21-11-17)20-7-8-22-23-20/h1,3-9,11-12,16,18H,2,10,13H2,(H,22,23)
InChIKeyZOLACHXCOPOCMS-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.50
Rot. Bonds6

About 2-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohepta-1,4,6-trien-1-yl]cyclopropane-1-carbaldehyde

2-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohepta-1,4,6-trien-1-yl]cyclopropane-1-carbaldehyde (PubChem CID 137487647) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohepta-1,4,6-trien-1-yl]cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name2-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohepta-1,4,6-trien-1-yl]cyclopropane-1-carbaldehyde
PubChem CID137487647
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name2-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohepta-1,4,6-trien-1-yl]cyclopropane-1-carbaldehyde
SMILESO=CC1CC1C1=CCC=CC(COc2ccc(-c3ccn[nH]3)nc2)=C1
InChIInChI=1S/C20H19N3O2/c24-12-16-10-18(16)15-4-2-1-3-14(9-15)13-25-17-5-6-19(21-11-17)20-7-8-22-23-20/h1,3-9,11-12,16,18H,2,10,13H2,(H,22,23)
InChIKeyZOLACHXCOPOCMS-UHFFFAOYSA-N
XLogP3.50
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohepta-1,4,6-trien-1-yl]cyclopropane-1-carbaldehyde?
The IUPAC name of 2-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohepta-1,4,6-trien-1-yl]cyclopropane-1-carbaldehyde (CID 137487647) is 2-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohepta-1,4,6-trien-1-yl]cyclopropane-1-carbaldehyde.
What is the SMILES notation for 2-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohepta-1,4,6-trien-1-yl]cyclopropane-1-carbaldehyde?
The canonical SMILES for 2-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohepta-1,4,6-trien-1-yl]cyclopropane-1-carbaldehyde is O=CC1CC1C1=CCC=CC(COc2ccc(-c3ccn[nH]3)nc2)=C1.
What is the InChIKey of 2-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohepta-1,4,6-trien-1-yl]cyclopropane-1-carbaldehyde?
The InChIKey is ZOLACHXCOPOCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c24-12-16-10-18(16)15-4-2-1-3-14(9-15)13-25-17-5-6-19(21-11-17)20-7-8-22-23-20/h1,3-9,11-12,16,18H,2,10,13H2,(H,22,23).
What are the key properties of 2-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohepta-1,4,6-trien-1-yl]cyclopropane-1-carbaldehyde?
2-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohepta-1,4,6-trien-1-yl]cyclopropane-1-carbaldehyde has a molecular weight of 333.39 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]cyclohepta-1,4,6-trien-1-yl]cyclopropane-1-carbaldehyde is sourced from PubChem (CID 137487647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).