7-chloro-1-(4-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole

C16H10Cl2N2S — CID 44570403

IUPAC7-chloro-1-(4-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole
SMILESClc1ccc(-n2ncc3c2-c2ccc(Cl)cc2SC3)cc1
InChIInChI=1S/C16H10Cl2N2S/c17-11-1-4-13(5-2-11)20-16-10(8-19-20)9-21-15-7-12(18)3-6-14(15)16/h1-8H,9H2
InChIKeyFAKDXZBPSPWTFH-UHFFFAOYSA-N
MW333.24 g/mol
LogP5.45
Rot. Bonds1

About 7-chloro-1-(4-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole

7-chloro-1-(4-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole (PubChem CID 44570403) has the molecular formula C16H10Cl2N2S and a molecular weight of 333.24 g/mol. Its IUPAC name is 7-chloro-1-(4-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole.

Molecular Properties

Compound Name7-chloro-1-(4-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole
PubChem CID44570403
Molecular FormulaC16H10Cl2N2S
Molecular Weight333.24 g/mol
Exact Mass331.99
IUPAC Name7-chloro-1-(4-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole
SMILESClc1ccc(-n2ncc3c2-c2ccc(Cl)cc2SC3)cc1
InChIInChI=1S/C16H10Cl2N2S/c17-11-1-4-13(5-2-11)20-16-10(8-19-20)9-21-15-7-12(18)3-6-14(15)16/h1-8H,9H2
InChIKeyFAKDXZBPSPWTFH-UHFFFAOYSA-N
XLogP5.45
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.24
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(4-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole?
The IUPAC name of 7-chloro-1-(4-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole (CID 44570403) is 7-chloro-1-(4-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole.
What is the SMILES notation for 7-chloro-1-(4-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole?
The canonical SMILES for 7-chloro-1-(4-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole is Clc1ccc(-n2ncc3c2-c2ccc(Cl)cc2SC3)cc1.
What is the InChIKey of 7-chloro-1-(4-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole?
The InChIKey is FAKDXZBPSPWTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N2S/c17-11-1-4-13(5-2-11)20-16-10(8-19-20)9-21-15-7-12(18)3-6-14(15)16/h1-8H,9H2.
What are the key properties of 7-chloro-1-(4-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole?
7-chloro-1-(4-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole has a molecular weight of 333.24 g/mol, XLogP of 5.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(4-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole is sourced from PubChem (CID 44570403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).