3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde

C21H10ClF6N3OS — CID 71732778

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2nc(-c3ccc(Cl)cc3)cs2)nc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H10ClF6N3OS/c22-16-3-1-11(2-4-16)17-10-33-19(29-17)31-8-13(9-32)18(30-31)12-5-14(20(23,24)25)7-15(6-12)21(26,27)28/h1-10H
InChIKeyHAMMCDDABFJUBP-UHFFFAOYSA-N
MW501.84 g/mol
LogP7.17
Rot. Bonds4

About 3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde

3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde (PubChem CID 71732778) has the molecular formula C21H10ClF6N3OS and a molecular weight of 501.84 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
PubChem CID71732778
Molecular FormulaC21H10ClF6N3OS
Molecular Weight501.84 g/mol
Exact Mass501.01
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2nc(-c3ccc(Cl)cc3)cs2)nc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H10ClF6N3OS/c22-16-3-1-11(2-4-16)17-10-33-19(29-17)31-8-13(9-32)18(30-31)12-5-14(20(23,24)25)7-15(6-12)21(26,27)28/h1-10H
InChIKeyHAMMCDDABFJUBP-UHFFFAOYSA-N
XLogP7.17
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.84
LogP ≤ 57.17
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

3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(3,5-difluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
CID 139214571
1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde
CID 71732594
3-(4-chlorophenyl)-1-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
CID 127038435
3-(5-chlorothiophen-3-yl)-1-(2,4-dichlorophenyl)pyrazole-4-carbaldehyde
CID 106758401
N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)-1,3-thiazol-2-amine
CID 118708822
3-(3,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
CID 11069064
1-(2,4-dichlorophenyl)-3-pyridin-4-ylpyrazole-4-carbaldehyde
CID 43324340
1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 127038439
1-(4-chlorophenyl)-3-(5-chlorothiophen-2-yl)pyrazole-4-carbaldehyde
CID 43439093
4-(4-chlorophenyl)-2-[4-iodo-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
CID 142939702
1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde
CID 127038434
3-(5-chlorothiophen-3-yl)-1-(3-fluorophenyl)pyrazole-4-carbaldehyde
CID 106758479

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde (CID 71732778) is 3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde is O=Cc1cn(-c2nc(-c3ccc(Cl)cc3)cs2)nc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde?
The InChIKey is HAMMCDDABFJUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10ClF6N3OS/c22-16-3-1-11(2-4-16)17-10-33-19(29-17)31-8-13(9-32)18(30-31)12-5-14(20(23,24)25)7-15(6-12)21(26,27)28/h1-10H.
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde?
3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde has a molecular weight of 501.84 g/mol, XLogP of 7.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 71732778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).