[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

C23H22N4O2S — CID 7891393

IUPAC[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1ccc(Nc2nc(COC(=O)c3c(C)nn(-c4ccccc4)c3C)cs2)cc1
InChIInChI=1S/C23H22N4O2S/c1-15-9-11-18(12-10-15)24-23-25-19(14-30-23)13-29-22(28)21-16(2)26-27(17(21)3)20-7-5-4-6-8-20/h4-12,14H,13H2,1-3H3,(H,24,25)
InChIKeyZPQXQLRUQVSGRX-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.35
Rot. Bonds6

About [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 7891393) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID7891393
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1ccc(Nc2nc(COC(=O)c3c(C)nn(-c4ccccc4)c3C)cs2)cc1
InChIInChI=1S/C23H22N4O2S/c1-15-9-11-18(12-10-15)24-23-25-19(14-30-23)13-29-22(28)21-16(2)26-27(17(21)3)20-7-5-4-6-8-20/h4-12,14H,13H2,1-3H3,(H,24,25)
InChIKeyZPQXQLRUQVSGRX-UHFFFAOYSA-N
XLogP5.35
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 31275419
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7378421
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 18272602
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 16604193
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,5-dimethoxybenzoate
CID 7486994
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(tetrazol-1-yl)benzoate
CID 7261394
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(hydroxymethyl)benzoate
CID 7990685
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate
CID 7662860
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-phenoxypropanoate
CID 7841415
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-(2-hydroxyethylamino)benzoate
CID 16509106
2-O-[(2-anilino-1,3-thiazol-4-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505350
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-nitrobenzoate
CID 7866099

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 7891393) is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is Cc1ccc(Nc2nc(COC(=O)c3c(C)nn(-c4ccccc4)c3C)cs2)cc1.
What is the InChIKey of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is ZPQXQLRUQVSGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-15-9-11-18(12-10-15)24-23-25-19(14-30-23)13-29-22(28)21-16(2)26-27(17(21)3)20-7-5-4-6-8-20/h4-12,14H,13H2,1-3H3,(H,24,25).
What are the key properties of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 7891393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).