3-(4-methylphenyl)-1-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde

C23H15N3O3S — CID 127038438

IUPAC3-(4-methylphenyl)-1-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
SMILESCc1ccc(-c2nn(-c3nc(-c4cc5ccccc5oc4=O)cs3)cc2C=O)cc1
InChIInChI=1S/C23H15N3O3S/c1-14-6-8-15(9-7-14)21-17(12-27)11-26(25-21)23-24-19(13-30-23)18-10-16-4-2-3-5-20(16)29-22(18)28/h2-13H,1H3
InChIKeyUVTBPKJHHWCOGN-UHFFFAOYSA-N
MW413.46 g/mol
LogP4.89
Rot. Bonds4

About 3-(4-methylphenyl)-1-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde

3-(4-methylphenyl)-1-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde (PubChem CID 127038438) has the molecular formula C23H15N3O3S and a molecular weight of 413.46 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
PubChem CID127038438
Molecular FormulaC23H15N3O3S
Molecular Weight413.46 g/mol
Exact Mass413.08
IUPAC Name3-(4-methylphenyl)-1-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
SMILESCc1ccc(-c2nn(-c3nc(-c4cc5ccccc5oc4=O)cs3)cc2C=O)cc1
InChIInChI=1S/C23H15N3O3S/c1-14-6-8-15(9-7-14)21-17(12-27)11-26(25-21)23-24-19(13-30-23)18-10-16-4-2-3-5-20(16)29-22(18)28/h2-13H,1H3
InChIKeyUVTBPKJHHWCOGN-UHFFFAOYSA-N
XLogP4.89
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-Oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde
CID 127038815
1-[4-(6,8-Dibromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 127037739
1-[4-(6-Bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde
CID 127038434
3-(4-Chlorophenyl)-1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
CID 127038435
1-[4-(6-Bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)pyrazole-4-carbaldehyde
CID 127038436
1-[4-(6,8-Dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 127038440
1-[4-(6,8-Dibromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde
CID 127038814
1-[4-(6-Chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)pyrazole-4-carbaldehyde
CID 127038816
3-(4-isobutoxyphenyl)-1-phenyl-N-1,3-thiazol-2-yl-1H-pyrazole-4-carboxamide
CID 1287415
1-[4-(6-Chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde
CID 127038432
1-[4-(6,8-Dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde
CID 127038433
3-(4-Chlorophenyl)-1-[4-(8-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
CID 127038437

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde?
The IUPAC name of 3-(4-methylphenyl)-1-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde (CID 127038438) is 3-(4-methylphenyl)-1-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(4-methylphenyl)-1-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(4-methylphenyl)-1-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde is Cc1ccc(-c2nn(-c3nc(-c4cc5ccccc5oc4=O)cs3)cc2C=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde?
The InChIKey is UVTBPKJHHWCOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O3S/c1-14-6-8-15(9-7-14)21-17(12-27)11-26(25-21)23-24-19(13-30-23)18-10-16-4-2-3-5-20(16)29-22(18)28/h2-13H,1H3.
What are the key properties of 3-(4-methylphenyl)-1-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde?
3-(4-methylphenyl)-1-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde has a molecular weight of 413.46 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 127038438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).