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

C22H21N3O5 — CID 7992073

IUPAC[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCOc1cn(-c2ccccc2)nc1C(=O)O[C@H](C)C(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C22H21N3O5/c1-14(26)16-9-11-17(12-10-16)23-21(27)15(2)30-22(28)20-19(29-3)13-25(24-20)18-7-5-4-6-8-18/h4-13,15H,1-3H3,(H,23,27)/t15-/m1/s1
InChIKeyGPXDHVPNZHCFHQ-OAHLLOKOSA-N
MW407.43 g/mol
LogP3.27
Rot. Bonds7

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

[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate (PubChem CID 7992073) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate
PubChem CID7992073
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCOc1cn(-c2ccccc2)nc1C(=O)O[C@H](C)C(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C22H21N3O5/c1-14(26)16-9-11-17(12-10-16)23-21(27)15(2)30-22(28)20-19(29-3)13-25(24-20)18-7-5-4-6-8-18/h4-13,15H,1-3H3,(H,23,27)/t15-/m1/s1
InChIKeyGPXDHVPNZHCFHQ-OAHLLOKOSA-N
XLogP3.27
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 8703470
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[1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate
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CID 17440224
4-methoxy-1-phenyl-N-[4-(propylcarbamoyl)phenyl]pyrazole-3-carboxamide
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4-methoxy-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-1-phenylpyrazole-3-carboxamide
CID 46475860
4-methoxy-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]-1-phenylpyrazole-3-carboxamide
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CID 94173289
4-methoxy-1-phenyl-N-(2-propan-2-yloxyphenyl)pyrazole-3-carboxamide
CID 39498587
4-methoxy-N-[(2S)-5-methylhexan-2-yl]-1-phenylpyrazole-3-carboxamide
CID 51862939
4-methoxy-N-[2-(methylamino)propyl]-1-phenylpyrazole-3-carboxamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The IUPAC name of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate (CID 7992073) is [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate is COc1cn(-c2ccccc2)nc1C(=O)O[C@H](C)C(=O)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The InChIKey is GPXDHVPNZHCFHQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-14(26)16-9-11-17(12-10-16)23-21(27)15(2)30-22(28)20-19(29-3)13-25(24-20)18-7-5-4-6-8-18/h4-13,15H,1-3H3,(H,23,27)/t15-/m1/s1.
What are the key properties of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate has a molecular weight of 407.43 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 7992073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).