4-[(3-nitrophenyl)methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine

C18H13N5O2S — CID 7199689

IUPAC4-[(3-nitrophenyl)methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESO=[N+]([O-])c1cccc(CSc2ncnc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C18H13N5O2S/c24-23(25)15-8-4-5-13(9-15)11-26-18-16-10-21-22(17(16)19-12-20-18)14-6-2-1-3-7-14/h1-10,12H,11H2
InChIKeyPYXHQWKSQJXWDN-UHFFFAOYSA-N
MW363.40 g/mol
LogP4.02
Rot. Bonds5

About 4-[(3-nitrophenyl)methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine

4-[(3-nitrophenyl)methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine (PubChem CID 7199689) has the molecular formula C18H13N5O2S and a molecular weight of 363.40 g/mol. Its IUPAC name is 4-[(3-nitrophenyl)methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[(3-nitrophenyl)methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine
PubChem CID7199689
Molecular FormulaC18H13N5O2S
Molecular Weight363.40 g/mol
Exact Mass363.08
IUPAC Name4-[(3-nitrophenyl)methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESO=[N+]([O-])c1cccc(CSc2ncnc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C18H13N5O2S/c24-23(25)15-8-4-5-13(9-15)11-26-18-16-10-21-22(17(16)19-12-20-18)14-6-2-1-3-7-14/h1-10,12H,11H2
InChIKeyPYXHQWKSQJXWDN-UHFFFAOYSA-N
XLogP4.02
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 54.02
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-nitrophenyl)methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[(3-nitrophenyl)methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine (CID 7199689) is 4-[(3-nitrophenyl)methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[(3-nitrophenyl)methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[(3-nitrophenyl)methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine is O=[N+]([O-])c1cccc(CSc2ncnc3c2cnn3-c2ccccc2)c1.
What is the InChIKey of 4-[(3-nitrophenyl)methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The InChIKey is PYXHQWKSQJXWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2S/c24-23(25)15-8-4-5-13(9-15)11-26-18-16-10-21-22(17(16)19-12-20-18)14-6-2-1-3-7-14/h1-10,12H,11H2.
What are the key properties of 4-[(3-nitrophenyl)methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine?
4-[(3-nitrophenyl)methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine has a molecular weight of 363.40 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-nitrophenyl)methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 7199689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).