4-[2,5-dimethyl-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

C23H27N5OS — CID 8878341

IUPAC4-[2,5-dimethyl-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1cc(-c2csc(NC(C)C)n2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C23H27N5OS/c1-14(2)24-23-25-20(13-30-23)19-12-15(3)27(16(19)4)21-17(5)26(6)28(22(21)29)18-10-8-7-9-11-18/h7-14H,1-6H3,(H,24,25)
InChIKeyRJAYGZOQGZHJMX-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.84
Rot. Bonds5

About 4-[2,5-dimethyl-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[2,5-dimethyl-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 8878341) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is 4-[2,5-dimethyl-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[2,5-dimethyl-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID8878341
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name4-[2,5-dimethyl-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1cc(-c2csc(NC(C)C)n2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C23H27N5OS/c1-14(2)24-23-25-20(13-30-23)19-12-15(3)27(16(19)4)21-17(5)26(6)28(22(21)29)18-10-8-7-9-11-18/h7-14H,1-6H3,(H,24,25)
InChIKeyRJAYGZOQGZHJMX-UHFFFAOYSA-N
XLogP4.84
TPSA56.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2,5-dimethyl-3-[2-[[(2R)-oxolan-2-yl]methylamino]-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
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
4-[3-(2-benzyl-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 24505670
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
1-ethyl-6-methyl-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyridin-2-one
CID 82525387
(E)-3-(4-chlorophenyl)-N-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2458276
4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-propan-2-yl-1,3-thiazol-2-amine
CID 8878336
N-[(2S,3R)-1-[[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 2456868
6-methyl-4-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-2-propylpyridazin-3-one
CID 82442841
N-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98430458
2-butyl-6-methyl-4-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyridazin-3-one
CID 82442963
1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one
CID 3366535

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[2,5-dimethyl-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 8878341) is 4-[2,5-dimethyl-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[2,5-dimethyl-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[2,5-dimethyl-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1cc(-c2csc(NC(C)C)n2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[2,5-dimethyl-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is RJAYGZOQGZHJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-14(2)24-23-25-20(13-30-23)19-12-15(3)27(16(19)4)21-17(5)26(6)28(22(21)29)18-10-8-7-9-11-18/h7-14H,1-6H3,(H,24,25).
What are the key properties of 4-[2,5-dimethyl-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[2,5-dimethyl-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 421.57 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 8878341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).