N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[2-(dimethylamino)ethyl]-5-phenylpyrazole-4-carboxamide

C26H32N4O3 — CID 100646569

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[2-(dimethylamino)ethyl]-5-phenylpyrazole-4-carboxamide
SMILESCN(C)CCn1ncc(C(=O)NCC(C)(C)c2ccc3c(c2)OCCO3)c1-c1ccccc1
InChIInChI=1S/C26H32N4O3/c1-26(2,20-10-11-22-23(16-20)33-15-14-32-22)18-27-25(31)21-17-28-30(13-12-29(3)4)24(21)19-8-6-5-7-9-19/h5-11,16-17H,12-15,18H2,1-4H3,(H,27,31)
InChIKeyVGBWATQHQAFLQA-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.59
Rot. Bonds8

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[2-(dimethylamino)ethyl]-5-phenylpyrazole-4-carboxamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[2-(dimethylamino)ethyl]-5-phenylpyrazole-4-carboxamide (PubChem CID 100646569) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[2-(dimethylamino)ethyl]-5-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[2-(dimethylamino)ethyl]-5-phenylpyrazole-4-carboxamide
PubChem CID100646569
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[2-(dimethylamino)ethyl]-5-phenylpyrazole-4-carboxamide
SMILESCN(C)CCn1ncc(C(=O)NCC(C)(C)c2ccc3c(c2)OCCO3)c1-c1ccccc1
InChIInChI=1S/C26H32N4O3/c1-26(2,20-10-11-22-23(16-20)33-15-14-32-22)18-27-25(31)21-17-28-30(13-12-29(3)4)24(21)19-8-6-5-7-9-19/h5-11,16-17H,12-15,18H2,1-4H3,(H,27,31)
InChIKeyVGBWATQHQAFLQA-UHFFFAOYSA-N
XLogP3.59
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methylbenzamide
CID 113090578
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylpyrazole-4-carboxamide
CID 136579753
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-phenylacetamide
CID 113090597
4-tert-butyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 113090593
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-phenylimidazole-4-carboxamide
CID 71685686
4-(aminomethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 119309920
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]morpholine-4-carboxamide
CID 60603703
4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid
CID 119183117
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741481
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]acetic acid
CID 115218133
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2,3,4,5-tetrafluorobenzamide
CID 71882151
2,2-dimethyl-3-[(1-methyl-5-phenylpyrazole-4-carbonyl)amino]propanoic acid
CID 120528001

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[2-(dimethylamino)ethyl]-5-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[2-(dimethylamino)ethyl]-5-phenylpyrazole-4-carboxamide (CID 100646569) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[2-(dimethylamino)ethyl]-5-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[2-(dimethylamino)ethyl]-5-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[2-(dimethylamino)ethyl]-5-phenylpyrazole-4-carboxamide is CN(C)CCn1ncc(C(=O)NCC(C)(C)c2ccc3c(c2)OCCO3)c1-c1ccccc1.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[2-(dimethylamino)ethyl]-5-phenylpyrazole-4-carboxamide?
The InChIKey is VGBWATQHQAFLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-26(2,20-10-11-22-23(16-20)33-15-14-32-22)18-27-25(31)21-17-28-30(13-12-29(3)4)24(21)19-8-6-5-7-9-19/h5-11,16-17H,12-15,18H2,1-4H3,(H,27,31).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[2-(dimethylamino)ethyl]-5-phenylpyrazole-4-carboxamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[2-(dimethylamino)ethyl]-5-phenylpyrazole-4-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[2-(dimethylamino)ethyl]-5-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 100646569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).