2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-thiophen-2-ylpyrazole-3-carbaldehyde

C19H18N2O2S — CID 90092854

IUPAC2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-thiophen-2-ylpyrazole-3-carbaldehyde
SMILESCc1c(-c2c(-c3cccs3)nn(C)c2C=O)ccc2c1CCCO2
InChIInChI=1S/C19H18N2O2S/c1-12-13-5-3-9-23-16(13)8-7-14(12)18-15(11-22)21(2)20-19(18)17-6-4-10-24-17/h4,6-8,10-11H,3,5,9H2,1-2H3
InChIKeyNRJKKJTTWUDFHY-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.26
Rot. Bonds3

About 2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-thiophen-2-ylpyrazole-3-carbaldehyde

2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-thiophen-2-ylpyrazole-3-carbaldehyde (PubChem CID 90092854) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-thiophen-2-ylpyrazole-3-carbaldehyde.

Molecular Properties

Compound Name2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-thiophen-2-ylpyrazole-3-carbaldehyde
PubChem CID90092854
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-thiophen-2-ylpyrazole-3-carbaldehyde
SMILESCc1c(-c2c(-c3cccs3)nn(C)c2C=O)ccc2c1CCCO2
InChIInChI=1S/C19H18N2O2S/c1-12-13-5-3-9-23-16(13)8-7-14(12)18-15(11-22)21(2)20-19(18)17-6-4-10-24-17/h4,6-8,10-11H,3,5,9H2,1-2H3
InChIKeyNRJKKJTTWUDFHY-UHFFFAOYSA-N
XLogP4.26
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.26
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 2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-thiophen-2-ylpyrazole-3-carbaldehyde?
The IUPAC name of 2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-thiophen-2-ylpyrazole-3-carbaldehyde (CID 90092854) is 2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-thiophen-2-ylpyrazole-3-carbaldehyde.
What is the SMILES notation for 2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-thiophen-2-ylpyrazole-3-carbaldehyde?
The canonical SMILES for 2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-thiophen-2-ylpyrazole-3-carbaldehyde is Cc1c(-c2c(-c3cccs3)nn(C)c2C=O)ccc2c1CCCO2.
What is the InChIKey of 2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-thiophen-2-ylpyrazole-3-carbaldehyde?
The InChIKey is NRJKKJTTWUDFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-12-13-5-3-9-23-16(13)8-7-14(12)18-15(11-22)21(2)20-19(18)17-6-4-10-24-17/h4,6-8,10-11H,3,5,9H2,1-2H3.
What are the key properties of 2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-thiophen-2-ylpyrazole-3-carbaldehyde?
2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-thiophen-2-ylpyrazole-3-carbaldehyde has a molecular weight of 338.43 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-thiophen-2-ylpyrazole-3-carbaldehyde is sourced from PubChem (CID 90092854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).