N-[4-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylphenyl]acetamide

C14H15N3O2S — CID 63802362

IUPACN-[4-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Sc2c(C=O)c(C)nn2C)cc1
InChIInChI=1S/C14H15N3O2S/c1-9-13(8-18)14(17(3)16-9)20-12-6-4-11(5-7-12)15-10(2)19/h4-8H,1-3H3,(H,15,19)
InChIKeyBZYGTRXIVXTFFS-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.65
Rot. Bonds4

About N-[4-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylphenyl]acetamide

N-[4-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylphenyl]acetamide (PubChem CID 63802362) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is N-[4-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylphenyl]acetamide
PubChem CID63802362
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC NameN-[4-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Sc2c(C=O)c(C)nn2C)cc1
InChIInChI=1S/C14H15N3O2S/c1-9-13(8-18)14(17(3)16-9)20-12-6-4-11(5-7-12)15-10(2)19/h4-8H,1-3H3,(H,15,19)
InChIKeyBZYGTRXIVXTFFS-UHFFFAOYSA-N
XLogP2.65
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
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 N-[4-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylphenyl]acetamide?
The IUPAC name of N-[4-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylphenyl]acetamide (CID 63802362) is N-[4-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylphenyl]acetamide is CC(=O)Nc1ccc(Sc2c(C=O)c(C)nn2C)cc1.
What is the InChIKey of N-[4-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylphenyl]acetamide?
The InChIKey is BZYGTRXIVXTFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-9-13(8-18)14(17(3)16-9)20-12-6-4-11(5-7-12)15-10(2)19/h4-8H,1-3H3,(H,15,19).
What are the key properties of N-[4-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylphenyl]acetamide?
N-[4-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylphenyl]acetamide has a molecular weight of 289.36 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylphenyl]acetamide is sourced from PubChem (CID 63802362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).