1,3-dimethyl-5-(5-methylpyrimidin-2-yl)sulfanylpyrazole-4-carbaldehyde

C11H12N4OS — CID 63803760

IUPAC1,3-dimethyl-5-(5-methylpyrimidin-2-yl)sulfanylpyrazole-4-carbaldehyde
SMILESCc1cnc(Sc2c(C=O)c(C)nn2C)nc1
InChIInChI=1S/C11H12N4OS/c1-7-4-12-11(13-5-7)17-10-9(6-16)8(2)14-15(10)3/h4-6H,1-3H3
InChIKeyJWTAQQOLSMOVNT-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.79
Rot. Bonds3

About 1,3-dimethyl-5-(5-methylpyrimidin-2-yl)sulfanylpyrazole-4-carbaldehyde

1,3-dimethyl-5-(5-methylpyrimidin-2-yl)sulfanylpyrazole-4-carbaldehyde (PubChem CID 63803760) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is 1,3-dimethyl-5-(5-methylpyrimidin-2-yl)sulfanylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1,3-dimethyl-5-(5-methylpyrimidin-2-yl)sulfanylpyrazole-4-carbaldehyde
PubChem CID63803760
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Name1,3-dimethyl-5-(5-methylpyrimidin-2-yl)sulfanylpyrazole-4-carbaldehyde
SMILESCc1cnc(Sc2c(C=O)c(C)nn2C)nc1
InChIInChI=1S/C11H12N4OS/c1-7-4-12-11(13-5-7)17-10-9(6-16)8(2)14-15(10)3/h4-6H,1-3H3
InChIKeyJWTAQQOLSMOVNT-UHFFFAOYSA-N
XLogP1.79
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.79
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 1,3-dimethyl-5-(5-methylpyrimidin-2-yl)sulfanylpyrazole-4-carbaldehyde?
The IUPAC name of 1,3-dimethyl-5-(5-methylpyrimidin-2-yl)sulfanylpyrazole-4-carbaldehyde (CID 63803760) is 1,3-dimethyl-5-(5-methylpyrimidin-2-yl)sulfanylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1,3-dimethyl-5-(5-methylpyrimidin-2-yl)sulfanylpyrazole-4-carbaldehyde?
The canonical SMILES for 1,3-dimethyl-5-(5-methylpyrimidin-2-yl)sulfanylpyrazole-4-carbaldehyde is Cc1cnc(Sc2c(C=O)c(C)nn2C)nc1.
What is the InChIKey of 1,3-dimethyl-5-(5-methylpyrimidin-2-yl)sulfanylpyrazole-4-carbaldehyde?
The InChIKey is JWTAQQOLSMOVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c1-7-4-12-11(13-5-7)17-10-9(6-16)8(2)14-15(10)3/h4-6H,1-3H3.
What are the key properties of 1,3-dimethyl-5-(5-methylpyrimidin-2-yl)sulfanylpyrazole-4-carbaldehyde?
1,3-dimethyl-5-(5-methylpyrimidin-2-yl)sulfanylpyrazole-4-carbaldehyde has a molecular weight of 248.31 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(5-methylpyrimidin-2-yl)sulfanylpyrazole-4-carbaldehyde is sourced from PubChem (CID 63803760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).