[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

C25H29N3O3 — CID 8575406

IUPAC[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1cccc(C(C)C)c1NC(=O)[C@@H](C)OC(=O)c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C25H29N3O3/c1-15(2)21-14-10-11-16(3)23(21)26-24(29)19(6)31-25(30)22-17(4)27-28(18(22)5)20-12-8-7-9-13-20/h7-15,19H,1-6H3,(H,26,29)/t19-/m1/s1
InChIKeyADQHQTKFMJCLKU-LJQANCHMSA-N
MW419.53 g/mol
LogP5.10
Rot. Bonds6

About [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 8575406) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID8575406
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1cccc(C(C)C)c1NC(=O)[C@@H](C)OC(=O)c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C25H29N3O3/c1-15(2)21-14-10-11-16(3)23(21)26-24(29)19(6)31-25(30)22-17(4)27-28(18(22)5)20-12-8-7-9-13-20/h7-15,19H,1-6H3,(H,26,29)/t19-/m1/s1
InChIKeyADQHQTKFMJCLKU-LJQANCHMSA-N
XLogP5.10
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8880607
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8881923
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8882004
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8881800
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557154
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549911
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557147
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7913554
[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8575282
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 55416633
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 8815137
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 8575406) is [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is Cc1cccc(C(C)C)c1NC(=O)[C@@H](C)OC(=O)c1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is ADQHQTKFMJCLKU-LJQANCHMSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-15(2)21-14-10-11-16(3)23(21)26-24(29)19(6)31-25(30)22-17(4)27-28(18(22)5)20-12-8-7-9-13-20/h7-15,19H,1-6H3,(H,26,29)/t19-/m1/s1.
What are the key properties of [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 419.53 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 8575406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).