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

C18H16N2O2S — CID 90092444

IUPAC4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-thiophen-2-ylpyrazole-3-carbaldehyde
SMILESCn1nc(-c2cccs2)c(-c2ccc3c(c2)CCCO3)c1C=O
InChIInChI=1S/C18H16N2O2S/c1-20-14(11-21)17(18(19-20)16-5-3-9-23-16)13-6-7-15-12(10-13)4-2-8-22-15/h3,5-7,9-11H,2,4,8H2,1H3
InChIKeyBBMPLILJYABJJQ-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.95
Rot. Bonds3

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

4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-thiophen-2-ylpyrazole-3-carbaldehyde (PubChem CID 90092444) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-thiophen-2-ylpyrazole-3-carbaldehyde.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-thiophen-2-ylpyrazole-3-carbaldehyde
PubChem CID90092444
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-thiophen-2-ylpyrazole-3-carbaldehyde
SMILESCn1nc(-c2cccs2)c(-c2ccc3c(c2)CCCO3)c1C=O
InChIInChI=1S/C18H16N2O2S/c1-20-14(11-21)17(18(19-20)16-5-3-9-23-16)13-6-7-15-12(10-13)4-2-8-22-15/h3,5-7,9-11H,2,4,8H2,1H3
InChIKeyBBMPLILJYABJJQ-UHFFFAOYSA-N
XLogP3.95
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.95
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 4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-thiophen-2-ylpyrazole-3-carbaldehyde?
The IUPAC name of 4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-thiophen-2-ylpyrazole-3-carbaldehyde (CID 90092444) is 4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-thiophen-2-ylpyrazole-3-carbaldehyde.
What is the SMILES notation for 4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-thiophen-2-ylpyrazole-3-carbaldehyde?
The canonical SMILES for 4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-thiophen-2-ylpyrazole-3-carbaldehyde is Cn1nc(-c2cccs2)c(-c2ccc3c(c2)CCCO3)c1C=O.
What is the InChIKey of 4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-thiophen-2-ylpyrazole-3-carbaldehyde?
The InChIKey is BBMPLILJYABJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-20-14(11-21)17(18(19-20)16-5-3-9-23-16)13-6-7-15-12(10-13)4-2-8-22-15/h3,5-7,9-11H,2,4,8H2,1H3.
What are the key properties of 4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-thiophen-2-ylpyrazole-3-carbaldehyde?
4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-thiophen-2-ylpyrazole-3-carbaldehyde has a molecular weight of 324.41 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-thiophen-2-ylpyrazole-3-carbaldehyde is sourced from PubChem (CID 90092444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).