2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(3-nitrophenyl)acetamide

C21H17N5O3S — CID 3829290

IUPAC2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(3-nitrophenyl)acetamide
SMILESCc1cc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n2ncc(-c3ccccc3)c2n1
InChIInChI=1S/C21H17N5O3S/c1-14-10-20(25-21(23-14)18(12-22-25)15-6-3-2-4-7-15)30-13-19(27)24-16-8-5-9-17(11-16)26(28)29/h2-12H,13H2,1H3,(H,24,27)
InChIKeyMNIYDOPCOGFRNN-UHFFFAOYSA-N
MW419.47 g/mol
LogP4.34
Rot. Bonds6

About 2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(3-nitrophenyl)acetamide

2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(3-nitrophenyl)acetamide (PubChem CID 3829290) has the molecular formula C21H17N5O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is 2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(3-nitrophenyl)acetamide
PubChem CID3829290
Molecular FormulaC21H17N5O3S
Molecular Weight419.47 g/mol
Exact Mass419.11
IUPAC Name2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(3-nitrophenyl)acetamide
SMILESCc1cc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n2ncc(-c3ccccc3)c2n1
InChIInChI=1S/C21H17N5O3S/c1-14-10-20(25-21(23-14)18(12-22-25)15-6-3-2-4-7-15)30-13-19(27)24-16-8-5-9-17(11-16)26(28)29/h2-12H,13H2,1H3,(H,24,27)
InChIKeyMNIYDOPCOGFRNN-UHFFFAOYSA-N
XLogP4.34
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(3-nitrophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide
CID 1338155
N-(3-nitrophenyl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamide
CID 7502592
N-(3-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide
CID 3134201
2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-nitrophenyl)acetamide
CID 40998173
2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 4264154
2-[(6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 7183960
methyl 5-(3-nitrophenyl)-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 29091282
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide;hydrate
CID 139088112
2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 21371340
2-[[6-(4-chlorophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 3125459
N-(3-methylphenyl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7502695
2-(2-hydroxyethylsulfanyl)-N-(3-nitrophenyl)acetamide
CID 2938636

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(3-nitrophenyl)acetamide (CID 3829290) is 2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(3-nitrophenyl)acetamide is Cc1cc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n2ncc(-c3ccccc3)c2n1.
What is the InChIKey of 2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(3-nitrophenyl)acetamide?
The InChIKey is MNIYDOPCOGFRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S/c1-14-10-20(25-21(23-14)18(12-22-25)15-6-3-2-4-7-15)30-13-19(27)24-16-8-5-9-17(11-16)26(28)29/h2-12H,13H2,1H3,(H,24,27).
What are the key properties of 2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(3-nitrophenyl)acetamide?
2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(3-nitrophenyl)acetamide has a molecular weight of 419.47 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 3829290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).