1-(4-nitrophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone

C19H13N5O3S — CID 1423093

IUPAC1-(4-nitrophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
SMILESO=C(CSc1ncnc2c1cnn2-c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H13N5O3S/c25-17(13-6-8-15(9-7-13)24(26)27)11-28-19-16-10-22-23(18(16)20-12-21-19)14-4-2-1-3-5-14/h1-10,12H,11H2
InChIKeyMTQDWOKKBHWGAI-UHFFFAOYSA-N
MW391.41 g/mol
LogP3.70
Rot. Bonds6

About 1-(4-nitrophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone

1-(4-nitrophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 1423093) has the molecular formula C19H13N5O3S and a molecular weight of 391.41 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID1423093
Molecular FormulaC19H13N5O3S
Molecular Weight391.41 g/mol
Exact Mass391.07
IUPAC Name1-(4-nitrophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
SMILESO=C(CSc1ncnc2c1cnn2-c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H13N5O3S/c25-17(13-6-8-15(9-7-13)24(26)27)11-28-19-16-10-22-23(18(16)20-12-21-19)14-4-2-1-3-5-14/h1-10,12H,11H2
InChIKeyMTQDWOKKBHWGAI-UHFFFAOYSA-N
XLogP3.70
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 3260834
1-(4-bromophenyl)-4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutan-1-one
CID 2496071
S-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl) carbamothioate
CID 88782245
2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(3,4-dichlorophenyl)ethanone
CID 4602934
N,N-diethyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 862680
(2S)-2-phenyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 52531445
2-phenyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 18135033
propan-2-yl 2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate
CID 645916
4-(4-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine
CID 167971445
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
1-(2,5-dimethoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 1154690

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-(4-nitrophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone (CID 1423093) is 1-(4-nitrophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-nitrophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-(4-nitrophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone is O=C(CSc1ncnc2c1cnn2-c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is MTQDWOKKBHWGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O3S/c25-17(13-6-8-15(9-7-13)24(26)27)11-28-19-16-10-22-23(18(16)20-12-21-19)14-4-2-1-3-5-14/h1-10,12H,11H2.
What are the key properties of 1-(4-nitrophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
1-(4-nitrophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 391.41 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 1423093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).