1-(4-bromophenyl)-4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutan-1-one

C21H17BrN4OS — CID 2496071

IUPAC1-(4-bromophenyl)-4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutan-1-one
SMILESO=C(CCCSc1ncnc2c1cnn2-c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C21H17BrN4OS/c22-16-10-8-15(9-11-16)19(27)7-4-12-28-21-18-13-25-26(20(18)23-14-24-21)17-5-2-1-3-6-17/h1-3,5-6,8-11,13-14H,4,7,12H2
InChIKeyPQLDXYOJMAJFSJ-UHFFFAOYSA-N
MW453.37 g/mol
LogP5.33
Rot. Bonds7

About 1-(4-bromophenyl)-4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutan-1-one

1-(4-bromophenyl)-4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutan-1-one (PubChem CID 2496071) has the molecular formula C21H17BrN4OS and a molecular weight of 453.37 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutan-1-one
PubChem CID2496071
Molecular FormulaC21H17BrN4OS
Molecular Weight453.37 g/mol
Exact Mass452.03
IUPAC Name1-(4-bromophenyl)-4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutan-1-one
SMILESO=C(CCCSc1ncnc2c1cnn2-c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C21H17BrN4OS/c22-16-10-8-15(9-11-16)19(27)7-4-12-28-21-18-13-25-26(20(18)23-14-24-21)17-5-2-1-3-6-17/h1-3,5-6,8-11,13-14H,4,7,12H2
InChIKeyPQLDXYOJMAJFSJ-UHFFFAOYSA-N
XLogP5.33
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.37
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(4-bromophenyl)-4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutan-1-one 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

1-(4-nitrophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 1423093
2-[1-(4-bromophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylphenyl)acetamide
CID 3758658
N-(2,6-dibromo-4-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2048715
1-(2-chlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 3260834
4-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine
CID 7199646
S-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl) carbamothioate
CID 88782245
N,N-diethyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 862680
propan-2-yl 2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate
CID 645916
N-(2,6-difluorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 16507697
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 16507556
N-[(1R)-1-phenylethyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2653457
N-phenyl-3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzamide
CID 55861691

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutan-1-one?
The IUPAC name of 1-(4-bromophenyl)-4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutan-1-one (CID 2496071) is 1-(4-bromophenyl)-4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutan-1-one is O=C(CCCSc1ncnc2c1cnn2-c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutan-1-one?
The InChIKey is PQLDXYOJMAJFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4OS/c22-16-10-8-15(9-11-16)19(27)7-4-12-28-21-18-13-25-26(20(18)23-14-24-21)17-5-2-1-3-6-17/h1-3,5-6,8-11,13-14H,4,7,12H2.
What are the key properties of 1-(4-bromophenyl)-4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutan-1-one?
1-(4-bromophenyl)-4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutan-1-one has a molecular weight of 453.37 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutan-1-one is sourced from PubChem (CID 2496071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).