(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-1-propyl-4H-thiopyrano[3,4-d]pyrazole

C22H20Cl2N2S — CID 12532301

IUPAC(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-1-propyl-4H-thiopyrano[3,4-d]pyrazole
SMILESCCCn1nc(-c2ccc(Cl)cc2)c2c1/C(=C/c1ccc(Cl)cc1)CSC2
InChIInChI=1S/C22H20Cl2N2S/c1-2-11-26-22-17(12-15-3-7-18(23)8-4-15)13-27-14-20(22)21(25-26)16-5-9-19(24)10-6-16/h3-10,12H,2,11,13-14H2,1H3/b17-12+
InChIKeyFAWHLBMAJBRBFP-SFQUDFHCSA-N
MW415.39 g/mol
LogP7.05
Rot. Bonds4

About (7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-1-propyl-4H-thiopyrano[3,4-d]pyrazole

(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-1-propyl-4H-thiopyrano[3,4-d]pyrazole (PubChem CID 12532301) has the molecular formula C22H20Cl2N2S and a molecular weight of 415.39 g/mol. Its IUPAC name is (7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-1-propyl-4H-thiopyrano[3,4-d]pyrazole.

Molecular Properties

Compound Name(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-1-propyl-4H-thiopyrano[3,4-d]pyrazole
PubChem CID12532301
Molecular FormulaC22H20Cl2N2S
Molecular Weight415.39 g/mol
Exact Mass414.07
IUPAC Name(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-1-propyl-4H-thiopyrano[3,4-d]pyrazole
SMILESCCCn1nc(-c2ccc(Cl)cc2)c2c1/C(=C/c1ccc(Cl)cc1)CSC2
InChIInChI=1S/C22H20Cl2N2S/c1-2-11-26-22-17(12-15-3-7-18(23)8-4-15)13-27-14-20(22)21(25-26)16-5-9-19(24)10-6-16/h3-10,12H,2,11,13-14H2,1H3/b17-12+
InChIKeyFAWHLBMAJBRBFP-SFQUDFHCSA-N
XLogP7.05
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.39
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-1-propyl-4H-thiopyrano[3,4-d]pyrazole?
The IUPAC name of (7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-1-propyl-4H-thiopyrano[3,4-d]pyrazole (CID 12532301) is (7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-1-propyl-4H-thiopyrano[3,4-d]pyrazole.
What is the SMILES notation for (7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-1-propyl-4H-thiopyrano[3,4-d]pyrazole?
The canonical SMILES for (7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-1-propyl-4H-thiopyrano[3,4-d]pyrazole is CCCn1nc(-c2ccc(Cl)cc2)c2c1/C(=C/c1ccc(Cl)cc1)CSC2.
What is the InChIKey of (7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-1-propyl-4H-thiopyrano[3,4-d]pyrazole?
The InChIKey is FAWHLBMAJBRBFP-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H20Cl2N2S/c1-2-11-26-22-17(12-15-3-7-18(23)8-4-15)13-27-14-20(22)21(25-26)16-5-9-19(24)10-6-16/h3-10,12H,2,11,13-14H2,1H3/b17-12+.
What are the key properties of (7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-1-propyl-4H-thiopyrano[3,4-d]pyrazole?
(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-1-propyl-4H-thiopyrano[3,4-d]pyrazole has a molecular weight of 415.39 g/mol, XLogP of 7.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-1-propyl-4H-thiopyrano[3,4-d]pyrazole is sourced from PubChem (CID 12532301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).