1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde

C19H12BrN3OS — CID 71732594

IUPAC1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2nc(-c3ccc(Br)cc3)cs2)nc1-c1ccccc1
InChIInChI=1S/C19H12BrN3OS/c20-16-8-6-13(7-9-16)17-12-25-19(21-17)23-10-15(11-24)18(22-23)14-4-2-1-3-5-14/h1-12H
InChIKeyRCXBWNBYMMLXSO-UHFFFAOYSA-N
MW410.30 g/mol
LogP5.24
Rot. Bonds4

About 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde

1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde (PubChem CID 71732594) has the molecular formula C19H12BrN3OS and a molecular weight of 410.30 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde
PubChem CID71732594
Molecular FormulaC19H12BrN3OS
Molecular Weight410.30 g/mol
Exact Mass408.99
IUPAC Name1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2nc(-c3ccc(Br)cc3)cs2)nc1-c1ccccc1
InChIInChI=1S/C19H12BrN3OS/c20-16-8-6-13(7-9-16)17-12-25-19(21-17)23-10-15(11-24)18(22-23)14-4-2-1-3-5-14/h1-12H
InChIKeyRCXBWNBYMMLXSO-UHFFFAOYSA-N
XLogP5.24
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.30
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde
CID 127038434
1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 127038439
3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
CID 71732778
1-(5-bromo-2-pyridinyl)-3-phenylpyrazole-4-carbaldehyde
CID 65347838
2-[2-(1,3-diphenylpyrazol-4-yl)ethenyl]-4-phenyl-1,3-thiazole
CID 3250858
3-(4-chlorophenyl)-1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
CID 127038435
1-(4-methylphenyl)-3-phenylpyrazole-4-carbaldehyde
CID 3827316
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]isoindole-1,3-dione
CID 3520878
2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-4-(4-methylphenyl)-1,3-thiazole
CID 71732963
3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(3,5-difluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
CID 139214571
4-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one
CID 139235497
4-(4-bromophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole
CID 71732867

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde (CID 71732594) is 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde is O=Cc1cn(-c2nc(-c3ccc(Br)cc3)cs2)nc1-c1ccccc1.
What is the InChIKey of 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde?
The InChIKey is RCXBWNBYMMLXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrN3OS/c20-16-8-6-13(7-9-16)17-12-25-19(21-17)23-10-15(11-24)18(22-23)14-4-2-1-3-5-14/h1-12H.
What are the key properties of 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde?
1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde has a molecular weight of 410.30 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 71732594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).