N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylpyrazole-4-carboxamide

C17H21N3O3 — CID 136579753

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC(C)(C)c2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C17H21N3O3/c1-17(2,11-18-16(21)12-9-19-20(3)10-12)13-4-5-14-15(8-13)23-7-6-22-14/h4-5,8-10H,6-7,11H2,1-3H3,(H,18,21)
InChIKeyJDSAAYUAAZJNSH-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.90
Rot. Bonds4

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylpyrazole-4-carboxamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylpyrazole-4-carboxamide (PubChem CID 136579753) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylpyrazole-4-carboxamide
PubChem CID136579753
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC(C)(C)c2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C17H21N3O3/c1-17(2,11-18-16(21)12-9-19-20(3)10-12)13-4-5-14-15(8-13)23-7-6-22-14/h4-5,8-10H,6-7,11H2,1-3H3,(H,18,21)
InChIKeyJDSAAYUAAZJNSH-UHFFFAOYSA-N
XLogP1.90
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-tert-butyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 113090593
4-(aminomethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 119309920
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]-2-methylbenzamide
CID 113090578
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]morpholine-4-carboxamide
CID 60603703
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-phenylacetamide
CID 113090597
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-[2-(dimethylamino)ethyl]-5-phenylpyrazole-4-carboxamide
CID 100646569
N-(2-hydroxy-2-phenylpropyl)-1-methylpyrazole-4-carboxamide
CID 111335084
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741481
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]oxane-4-carboxamide
CID 113090626
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]acetic acid
CID 115218133
N-(2-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 65110138

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylpyrazole-4-carboxamide (CID 136579753) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NCC(C)(C)c2ccc3c(c2)OCCO3)cn1.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is JDSAAYUAAZJNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-17(2,11-18-16(21)12-9-19-20(3)10-12)13-4-5-14-15(8-13)23-7-6-22-14/h4-5,8-10H,6-7,11H2,1-3H3,(H,18,21).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylpyrazole-4-carboxamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 315.37 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-methylpyrazole-4-carboxamide is sourced from PubChem (CID 136579753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).