5-(4-methoxyphenyl)-3-nitro-2-phenyl-1H-pyrazolo[1,5-c]pyrimidine-7-thione

C19H14N4O3S — CID 15681733

IUPAC5-(4-methoxyphenyl)-3-nitro-2-phenyl-1H-pyrazolo[1,5-c]pyrimidine-7-thione
SMILESCOc1ccc(-c2cc3c([N+](=O)[O-])c(-c4ccccc4)[nH]n3c(=S)n2)cc1
InChIInChI=1S/C19H14N4O3S/c1-26-14-9-7-12(8-10-14)15-11-16-18(23(24)25)17(13-5-3-2-4-6-13)21-22(16)19(27)20-15/h2-11,21H,1H3
InChIKeyUDVVVQHLZFXGPO-UHFFFAOYSA-N
MW378.41 g/mol
LogP4.64
Rot. Bonds4

About 5-(4-methoxyphenyl)-3-nitro-2-phenyl-1H-pyrazolo[1,5-c]pyrimidine-7-thione

5-(4-methoxyphenyl)-3-nitro-2-phenyl-1H-pyrazolo[1,5-c]pyrimidine-7-thione (PubChem CID 15681733) has the molecular formula C19H14N4O3S and a molecular weight of 378.41 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-3-nitro-2-phenyl-1H-pyrazolo[1,5-c]pyrimidine-7-thione.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-3-nitro-2-phenyl-1H-pyrazolo[1,5-c]pyrimidine-7-thione
PubChem CID15681733
Molecular FormulaC19H14N4O3S
Molecular Weight378.41 g/mol
Exact Mass378.08
IUPAC Name5-(4-methoxyphenyl)-3-nitro-2-phenyl-1H-pyrazolo[1,5-c]pyrimidine-7-thione
SMILESCOc1ccc(-c2cc3c([N+](=O)[O-])c(-c4ccccc4)[nH]n3c(=S)n2)cc1
InChIInChI=1S/C19H14N4O3S/c1-26-14-9-7-12(8-10-14)15-11-16-18(23(24)25)17(13-5-3-2-4-6-13)21-22(16)19(27)20-15/h2-11,21H,1H3
InChIKeyUDVVVQHLZFXGPO-UHFFFAOYSA-N
XLogP4.64
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-3-nitro-2-phenyl-1H-pyrazolo[1,5-c]pyrimidine-7-thione?
The IUPAC name of 5-(4-methoxyphenyl)-3-nitro-2-phenyl-1H-pyrazolo[1,5-c]pyrimidine-7-thione (CID 15681733) is 5-(4-methoxyphenyl)-3-nitro-2-phenyl-1H-pyrazolo[1,5-c]pyrimidine-7-thione.
What is the SMILES notation for 5-(4-methoxyphenyl)-3-nitro-2-phenyl-1H-pyrazolo[1,5-c]pyrimidine-7-thione?
The canonical SMILES for 5-(4-methoxyphenyl)-3-nitro-2-phenyl-1H-pyrazolo[1,5-c]pyrimidine-7-thione is COc1ccc(-c2cc3c([N+](=O)[O-])c(-c4ccccc4)[nH]n3c(=S)n2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-3-nitro-2-phenyl-1H-pyrazolo[1,5-c]pyrimidine-7-thione?
The InChIKey is UDVVVQHLZFXGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3S/c1-26-14-9-7-12(8-10-14)15-11-16-18(23(24)25)17(13-5-3-2-4-6-13)21-22(16)19(27)20-15/h2-11,21H,1H3.
What are the key properties of 5-(4-methoxyphenyl)-3-nitro-2-phenyl-1H-pyrazolo[1,5-c]pyrimidine-7-thione?
5-(4-methoxyphenyl)-3-nitro-2-phenyl-1H-pyrazolo[1,5-c]pyrimidine-7-thione has a molecular weight of 378.41 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-3-nitro-2-phenyl-1H-pyrazolo[1,5-c]pyrimidine-7-thione is sourced from PubChem (CID 15681733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).