[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate

C21H21N3O4 — CID 8703470

IUPAC[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCOc1cn(-c2ccccc2)nc1C(=O)O[C@H](C)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C21H21N3O4/c1-14-8-7-9-16(12-14)22-20(25)15(2)28-21(26)19-18(27-3)13-24(23-19)17-10-5-4-6-11-17/h4-13,15H,1-3H3,(H,22,25)/t15-/m1/s1
InChIKeyIZYQVLFYAQZNRH-OAHLLOKOSA-N
MW379.42 g/mol
LogP3.37
Rot. Bonds6

About [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate

[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate (PubChem CID 8703470) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate
PubChem CID8703470
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCOc1cn(-c2ccccc2)nc1C(=O)O[C@H](C)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C21H21N3O4/c1-14-8-7-9-16(12-14)22-20(25)15(2)28-21(26)19-18(27-3)13-24(23-19)17-10-5-4-6-11-17/h4-13,15H,1-3H3,(H,22,25)/t15-/m1/s1
InChIKeyIZYQVLFYAQZNRH-OAHLLOKOSA-N
XLogP3.37
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7992073
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 9382521
4-methoxy-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-1-phenylpyrazole-3-carboxamide
CID 46475860
N-(3,4-dimethylphenyl)-4-methoxy-1-phenylpyrazole-3-carboxamide
CID 7992464
N-(2-bromo-4-methylphenyl)-4-methoxy-1-phenylpyrazole-3-carboxamide
CID 27844853
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013359
4-methoxy-1-phenyl-N-pyridin-4-ylpyrazole-3-carboxamide
CID 17440224
[1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 42894285
4-methoxy-N-(4-methyl-2-pyridinyl)-1-phenylpyrazole-3-carboxamide
CID 35029722
N-(2-fluoro-5-methylphenyl)-4-methoxy-1-phenylpyrazole-3-carboxamide
CID 16561066
4-methoxy-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-1-phenylpyrazole-3-carboxamide
CID 94173289
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749160

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The IUPAC name of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate (CID 8703470) is [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate is COc1cn(-c2ccccc2)nc1C(=O)O[C@H](C)C(=O)Nc1cccc(C)c1.
What is the InChIKey of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The InChIKey is IZYQVLFYAQZNRH-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14-8-7-9-16(12-14)22-20(25)15(2)28-21(26)19-18(27-3)13-24(23-19)17-10-5-4-6-11-17/h4-13,15H,1-3H3,(H,22,25)/t15-/m1/s1.
What are the key properties of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 8703470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).