3-(3-methylthiophen-2-yl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde

C13H10N4OS — CID 63991039

IUPAC3-(3-methylthiophen-2-yl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde
SMILESCc1ccsc1-c1nn(-c2ncccn2)cc1C=O
InChIInChI=1S/C13H10N4OS/c1-9-3-6-19-12(9)11-10(8-18)7-17(16-11)13-14-4-2-5-15-13/h2-8H,1H3
InChIKeyRVDCLVIJPSKAOI-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.51
Rot. Bonds3

About 3-(3-methylthiophen-2-yl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde

3-(3-methylthiophen-2-yl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde (PubChem CID 63991039) has the molecular formula C13H10N4OS and a molecular weight of 270.32 g/mol. Its IUPAC name is 3-(3-methylthiophen-2-yl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(3-methylthiophen-2-yl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde
PubChem CID63991039
Molecular FormulaC13H10N4OS
Molecular Weight270.32 g/mol
Exact Mass270.06
IUPAC Name3-(3-methylthiophen-2-yl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde
SMILESCc1ccsc1-c1nn(-c2ncccn2)cc1C=O
InChIInChI=1S/C13H10N4OS/c1-9-3-6-19-12(9)11-10(8-18)7-17(16-11)13-14-4-2-5-15-13/h2-8H,1H3
InChIKeyRVDCLVIJPSKAOI-UHFFFAOYSA-N
XLogP2.51
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-methylthiophen-2-yl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(3-methylthiophen-2-yl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde (CID 63991039) is 3-(3-methylthiophen-2-yl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(3-methylthiophen-2-yl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(3-methylthiophen-2-yl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde is Cc1ccsc1-c1nn(-c2ncccn2)cc1C=O.
What is the InChIKey of 3-(3-methylthiophen-2-yl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde?
The InChIKey is RVDCLVIJPSKAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4OS/c1-9-3-6-19-12(9)11-10(8-18)7-17(16-11)13-14-4-2-5-15-13/h2-8H,1H3.
What are the key properties of 3-(3-methylthiophen-2-yl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde?
3-(3-methylthiophen-2-yl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde has a molecular weight of 270.32 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylthiophen-2-yl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 63991039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).