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

C22H13N3O3S — CID 127038811

IUPAC1-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2nc(-c3cc4ccccc4oc3=O)cs2)nc1-c1ccccc1
InChIInChI=1S/C22H13N3O3S/c26-12-16-11-25(24-20(16)14-6-2-1-3-7-14)22-23-18(13-29-22)17-10-15-8-4-5-9-19(15)28-21(17)27/h1-13H
InChIKeyBPTBYXXDOZTGMQ-UHFFFAOYSA-N
MW399.43 g/mol
LogP4.58
Rot. Bonds4

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

1-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde (PubChem CID 127038811) has the molecular formula C22H13N3O3S and a molecular weight of 399.43 g/mol. Its IUPAC name is 1-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde
PubChem CID127038811
Molecular FormulaC22H13N3O3S
Molecular Weight399.43 g/mol
Exact Mass399.07
IUPAC Name1-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2nc(-c3cc4ccccc4oc3=O)cs2)nc1-c1ccccc1
InChIInChI=1S/C22H13N3O3S/c26-12-16-11-25(24-20(16)14-6-2-1-3-7-14)22-23-18(13-29-22)17-10-15-8-4-5-9-19(15)28-21(17)27/h1-13H
InChIKeyBPTBYXXDOZTGMQ-UHFFFAOYSA-N
XLogP4.58
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 54.58
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 1-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 1-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde (CID 127038811) is 1-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde is O=Cc1cn(-c2nc(-c3cc4ccccc4oc3=O)cs2)nc1-c1ccccc1.
What is the InChIKey of 1-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde?
The InChIKey is BPTBYXXDOZTGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N3O3S/c26-12-16-11-25(24-20(16)14-6-2-1-3-7-14)22-23-18(13-29-22)17-10-15-8-4-5-9-19(15)28-21(17)27/h1-13H.
What are the key properties of 1-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde?
1-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde has a molecular weight of 399.43 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 127038811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).