(4-chlorophenyl)-[4-(4-chlorophenyl)-6,7-diimino-4H-thiopyrano[3,4-d]pyrazol-1-yl]methanone

C19H12Cl2N4OS — CID 71458836

IUPAC(4-chlorophenyl)-[4-(4-chlorophenyl)-6,7-diimino-4H-thiopyrano[3,4-d]pyrazol-1-yl]methanone
SMILES[H]/N=C1\SC(c2ccc(Cl)cc2)c2cnn(C(=O)c3ccc(Cl)cc3)c2\C1=N\[H]
InChIInChI=1S/C19H12Cl2N4OS/c20-12-5-1-10(2-6-12)17-14-9-24-25(16(14)15(22)18(23)27-17)19(26)11-3-7-13(21)8-4-11/h1-9,17,22-23H/b22-15-,23-18-
InChIKeyNMLMKEDFGRGSRK-YUCHOTDASA-N
MW415.31 g/mol
LogP5.06
Rot. Bonds2

About (4-chlorophenyl)-[4-(4-chlorophenyl)-6,7-diimino-4H-thiopyrano[3,4-d]pyrazol-1-yl]methanone

(4-chlorophenyl)-[4-(4-chlorophenyl)-6,7-diimino-4H-thiopyrano[3,4-d]pyrazol-1-yl]methanone (PubChem CID 71458836) has the molecular formula C19H12Cl2N4OS and a molecular weight of 415.31 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-(4-chlorophenyl)-6,7-diimino-4H-thiopyrano[3,4-d]pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-(4-chlorophenyl)-6,7-diimino-4H-thiopyrano[3,4-d]pyrazol-1-yl]methanone
PubChem CID71458836
Molecular FormulaC19H12Cl2N4OS
Molecular Weight415.31 g/mol
Exact Mass414.01
IUPAC Name(4-chlorophenyl)-[4-(4-chlorophenyl)-6,7-diimino-4H-thiopyrano[3,4-d]pyrazol-1-yl]methanone
SMILES[H]/N=C1\SC(c2ccc(Cl)cc2)c2cnn(C(=O)c3ccc(Cl)cc3)c2\C1=N\[H]
InChIInChI=1S/C19H12Cl2N4OS/c20-12-5-1-10(2-6-12)17-14-9-24-25(16(14)15(22)18(23)27-17)19(26)11-3-7-13(21)8-4-11/h1-9,17,22-23H/b22-15-,23-18-
InChIKeyNMLMKEDFGRGSRK-YUCHOTDASA-N
XLogP5.06
TPSA82.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.31
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-(4-chlorophenyl)-6,7-diimino-4H-thiopyrano[3,4-d]pyrazol-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-(4-chlorophenyl)-6,7-diimino-4H-thiopyrano[3,4-d]pyrazol-1-yl]methanone (CID 71458836) is (4-chlorophenyl)-[4-(4-chlorophenyl)-6,7-diimino-4H-thiopyrano[3,4-d]pyrazol-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-(4-chlorophenyl)-6,7-diimino-4H-thiopyrano[3,4-d]pyrazol-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-(4-chlorophenyl)-6,7-diimino-4H-thiopyrano[3,4-d]pyrazol-1-yl]methanone is [H]/N=C1\SC(c2ccc(Cl)cc2)c2cnn(C(=O)c3ccc(Cl)cc3)c2\C1=N\[H].
What is the InChIKey of (4-chlorophenyl)-[4-(4-chlorophenyl)-6,7-diimino-4H-thiopyrano[3,4-d]pyrazol-1-yl]methanone?
The InChIKey is NMLMKEDFGRGSRK-YUCHOTDASA-N. The full InChI is InChI=1S/C19H12Cl2N4OS/c20-12-5-1-10(2-6-12)17-14-9-24-25(16(14)15(22)18(23)27-17)19(26)11-3-7-13(21)8-4-11/h1-9,17,22-23H/b22-15-,23-18-.
What are the key properties of (4-chlorophenyl)-[4-(4-chlorophenyl)-6,7-diimino-4H-thiopyrano[3,4-d]pyrazol-1-yl]methanone?
(4-chlorophenyl)-[4-(4-chlorophenyl)-6,7-diimino-4H-thiopyrano[3,4-d]pyrazol-1-yl]methanone has a molecular weight of 415.31 g/mol, XLogP of 5.06, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-(4-chlorophenyl)-6,7-diimino-4H-thiopyrano[3,4-d]pyrazol-1-yl]methanone is sourced from PubChem (CID 71458836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).