[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

C23H23N3O5 — CID 2667626

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)O[C@@H](C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H23N3O5/c1-14-21(15(2)26(25-14)18-7-5-4-6-8-18)23(28)31-16(3)22(27)24-12-17-9-10-19-20(11-17)30-13-29-19/h4-11,16H,12-13H2,1-3H3,(H,24,27)/t16-/m0/s1
InChIKeyQXCQKPSLJPBZTJ-INIZCTEOSA-N
MW421.45 g/mol
LogP3.08
Rot. Bonds6

About [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 2667626) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID2667626
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)O[C@@H](C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H23N3O5/c1-14-21(15(2)26(25-14)18-7-5-4-6-8-18)23(28)31-16(3)22(27)24-12-17-9-10-19-20(11-17)30-13-29-19/h4-11,16H,12-13H2,1-3H3,(H,24,27)/t16-/m0/s1
InChIKeyQXCQKPSLJPBZTJ-INIZCTEOSA-N
XLogP3.08
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904376
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503764
[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8881887
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557154
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 2629844
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 8523677
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274980
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 2498411
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 7984671
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-phenylphenyl)acetate
CID 8009715
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2598468
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2627685

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 2667626) is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is Cc1nn(-c2ccccc2)c(C)c1C(=O)O[C@@H](C)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is QXCQKPSLJPBZTJ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-14-21(15(2)26(25-14)18-7-5-4-6-8-18)23(28)31-16(3)22(27)24-12-17-9-10-19-20(11-17)30-13-29-19/h4-11,16H,12-13H2,1-3H3,(H,24,27)/t16-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 421.45 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 2667626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).