1-(4-bromophenyl)-3-(1-morpholin-4-ylethenyl)-4H-thiochromeno[3,4-d]pyrazole 5,5-dioxide

C22H20BrN3O3S — CID 122545776

IUPAC1-(4-bromophenyl)-3-(1-morpholin-4-ylethenyl)-4H-thiochromeno[3,4-d]pyrazole 5,5-dioxide
SMILESC=C(c1nn(-c2ccc(Br)cc2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C22H20BrN3O3S/c1-15(25-10-12-29-13-11-25)21-19-14-30(27,28)20-5-3-2-4-18(20)22(19)26(24-21)17-8-6-16(23)7-9-17/h2-9H,1,10-14H2
InChIKeyZIAAHEIZBHPJFF-UHFFFAOYSA-N
MW486.39 g/mol
LogP3.89
Rot. Bonds3

About 1-(4-bromophenyl)-3-(1-morpholin-4-ylethenyl)-4H-thiochromeno[3,4-d]pyrazole 5,5-dioxide

1-(4-bromophenyl)-3-(1-morpholin-4-ylethenyl)-4H-thiochromeno[3,4-d]pyrazole 5,5-dioxide (PubChem CID 122545776) has the molecular formula C22H20BrN3O3S and a molecular weight of 486.39 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(1-morpholin-4-ylethenyl)-4H-thiochromeno[3,4-d]pyrazole 5,5-dioxide.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(1-morpholin-4-ylethenyl)-4H-thiochromeno[3,4-d]pyrazole 5,5-dioxide
PubChem CID122545776
Molecular FormulaC22H20BrN3O3S
Molecular Weight486.39 g/mol
Exact Mass485.04
IUPAC Name1-(4-bromophenyl)-3-(1-morpholin-4-ylethenyl)-4H-thiochromeno[3,4-d]pyrazole 5,5-dioxide
SMILESC=C(c1nn(-c2ccc(Br)cc2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C22H20BrN3O3S/c1-15(25-10-12-29-13-11-25)21-19-14-30(27,28)20-5-3-2-4-18(20)22(19)26(24-21)17-8-6-16(23)7-9-17/h2-9H,1,10-14H2
InChIKeyZIAAHEIZBHPJFF-UHFFFAOYSA-N
XLogP3.89
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.39
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(1-morpholin-4-ylethenyl)-4H-thiochromeno[3,4-d]pyrazole 5,5-dioxide?
The IUPAC name of 1-(4-bromophenyl)-3-(1-morpholin-4-ylethenyl)-4H-thiochromeno[3,4-d]pyrazole 5,5-dioxide (CID 122545776) is 1-(4-bromophenyl)-3-(1-morpholin-4-ylethenyl)-4H-thiochromeno[3,4-d]pyrazole 5,5-dioxide.
What is the SMILES notation for 1-(4-bromophenyl)-3-(1-morpholin-4-ylethenyl)-4H-thiochromeno[3,4-d]pyrazole 5,5-dioxide?
The canonical SMILES for 1-(4-bromophenyl)-3-(1-morpholin-4-ylethenyl)-4H-thiochromeno[3,4-d]pyrazole 5,5-dioxide is C=C(c1nn(-c2ccc(Br)cc2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1.
What is the InChIKey of 1-(4-bromophenyl)-3-(1-morpholin-4-ylethenyl)-4H-thiochromeno[3,4-d]pyrazole 5,5-dioxide?
The InChIKey is ZIAAHEIZBHPJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O3S/c1-15(25-10-12-29-13-11-25)21-19-14-30(27,28)20-5-3-2-4-18(20)22(19)26(24-21)17-8-6-16(23)7-9-17/h2-9H,1,10-14H2.
What are the key properties of 1-(4-bromophenyl)-3-(1-morpholin-4-ylethenyl)-4H-thiochromeno[3,4-d]pyrazole 5,5-dioxide?
1-(4-bromophenyl)-3-(1-morpholin-4-ylethenyl)-4H-thiochromeno[3,4-d]pyrazole 5,5-dioxide has a molecular weight of 486.39 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(1-morpholin-4-ylethenyl)-4H-thiochromeno[3,4-d]pyrazole 5,5-dioxide is sourced from PubChem (CID 122545776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).