3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-[(3-methylphenyl)methyl]-1H-pyrazole-5-carboxamide

C23H25N3O4 — CID 51586592

IUPAC3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-[(3-methylphenyl)methyl]-1H-pyrazole-5-carboxamide
SMILESCOC[C@H](C)N(Cc1cccc(C)c1)C(=O)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C23H25N3O4/c1-15-5-4-6-17(9-15)12-26(16(2)13-28-3)23(27)20-11-19(24-25-20)18-7-8-21-22(10-18)30-14-29-21/h4-11,16H,12-14H2,1-3H3,(H,24,25)/t16-/m0/s1
InChIKeyXFYIZAWFGBUFNJ-INIZCTEOSA-N
MW407.47 g/mol
LogP3.79
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-[(3-methylphenyl)methyl]-1H-pyrazole-5-carboxamide

3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-[(3-methylphenyl)methyl]-1H-pyrazole-5-carboxamide (PubChem CID 51586592) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-[(3-methylphenyl)methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-[(3-methylphenyl)methyl]-1H-pyrazole-5-carboxamide
PubChem CID51586592
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-[(3-methylphenyl)methyl]-1H-pyrazole-5-carboxamide
SMILESCOC[C@H](C)N(Cc1cccc(C)c1)C(=O)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C23H25N3O4/c1-15-5-4-6-17(9-15)12-26(16(2)13-28-3)23(27)20-11-19(24-25-20)18-7-8-21-22(10-18)30-14-29-21/h4-11,16H,12-14H2,1-3H3,(H,24,25)/t16-/m0/s1
InChIKeyXFYIZAWFGBUFNJ-INIZCTEOSA-N
XLogP3.79
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-[(3-methylphenyl)methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-[(3-methylphenyl)methyl]-1H-pyrazole-5-carboxamide (CID 51586592) is 3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-[(3-methylphenyl)methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-[(3-methylphenyl)methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-[(3-methylphenyl)methyl]-1H-pyrazole-5-carboxamide is COC[C@H](C)N(Cc1cccc(C)c1)C(=O)c1cc(-c2ccc3c(c2)OCO3)n[nH]1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-[(3-methylphenyl)methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is XFYIZAWFGBUFNJ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-15-5-4-6-17(9-15)12-26(16(2)13-28-3)23(27)20-11-19(24-25-20)18-7-8-21-22(10-18)30-14-29-21/h4-11,16H,12-14H2,1-3H3,(H,24,25)/t16-/m0/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-[(3-methylphenyl)methyl]-1H-pyrazole-5-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-[(3-methylphenyl)methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-[(3-methylphenyl)methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 51586592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).