4-[3-(2-benzyl-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

C27H26N4OS — CID 24505670

IUPAC4-[3-(2-benzyl-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1cc(-c2csc(Cc3ccccc3)n2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C27H26N4OS/c1-18-15-23(24-17-33-25(28-24)16-21-11-7-5-8-12-21)19(2)30(18)26-20(3)29(4)31(27(26)32)22-13-9-6-10-14-22/h5-15,17H,16H2,1-4H3
InChIKeyPXNXKSKCZSPDIQ-UHFFFAOYSA-N
MW454.60 g/mol
LogP5.61
Rot. Bonds5

About 4-[3-(2-benzyl-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[3-(2-benzyl-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 24505670) has the molecular formula C27H26N4OS and a molecular weight of 454.60 g/mol. Its IUPAC name is 4-[3-(2-benzyl-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[3-(2-benzyl-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID24505670
Molecular FormulaC27H26N4OS
Molecular Weight454.60 g/mol
Exact Mass454.18
IUPAC Name4-[3-(2-benzyl-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1cc(-c2csc(Cc3ccccc3)n2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C27H26N4OS/c1-18-15-23(24-17-33-25(28-24)16-21-11-7-5-8-12-21)19(2)30(18)26-20(3)29(4)31(27(26)32)22-13-9-6-10-14-22/h5-15,17H,16H2,1-4H3
InChIKeyPXNXKSKCZSPDIQ-UHFFFAOYSA-N
XLogP5.61
TPSA44.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 8878341
4-[2,5-dimethyl-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 42998335
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CID 2110290
4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3953146
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CID 22932379
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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-benzyl-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[3-(2-benzyl-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 24505670) is 4-[3-(2-benzyl-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[3-(2-benzyl-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[3-(2-benzyl-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1cc(-c2csc(Cc3ccccc3)n2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[3-(2-benzyl-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is PXNXKSKCZSPDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4OS/c1-18-15-23(24-17-33-25(28-24)16-21-11-7-5-8-12-21)19(2)30(18)26-20(3)29(4)31(27(26)32)22-13-9-6-10-14-22/h5-15,17H,16H2,1-4H3.
What are the key properties of 4-[3-(2-benzyl-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[3-(2-benzyl-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 454.60 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-benzyl-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 24505670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).