N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide

C18H21N3O3 — CID 5308989

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide
SMILESCC1CCc2nn(CC(=O)NCc3ccc4c(c3)OCO4)cc2C1
InChIInChI=1S/C18H21N3O3/c1-12-2-4-15-14(6-12)9-21(20-15)10-18(22)19-8-13-3-5-16-17(7-13)24-11-23-16/h3,5,7,9,12H,2,4,6,8,10-11H2,1H3,(H,19,22)
InChIKeyAIIGNIFYOFWJCG-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.05
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide (PubChem CID 5308989) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide
PubChem CID5308989
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide
SMILESCC1CCc2nn(CC(=O)NCc3ccc4c(c3)OCO4)cc2C1
InChIInChI=1S/C18H21N3O3/c1-12-2-4-15-14(6-12)9-21(20-15)10-18(22)19-8-13-3-5-16-17(7-13)24-11-23-16/h3,5,7,9,12H,2,4,6,8,10-11H2,1H3,(H,19,22)
InChIKeyAIIGNIFYOFWJCG-UHFFFAOYSA-N
XLogP2.05
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N'-[(E)-1,3-benzodioxol-5-ylmethylidene]-2-(5-methyl-1H-pyrazol-1-yl)acetohydrazide
CID 6891040
N-[(3-methoxyphenyl)methyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide
CID 5309499
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 6901535
N'-[(1E)-1,3-benzodioxol-5-ylmethylene]-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetohydrazide
CID 9647433
1-(1,3-benzodioxol-5-ylmethyl)-4-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperazine
CID 16192037
1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}piperazine
CID 24790109
5-[1-(1,3-benzodioxol-5-ylmethyl)pyrazol-3-yl]-N-hydroxypentanamide
CID 72195593
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-2-methylpyrazole-3-carboxamide
CID 6466041
N-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazole-3-carboxamide
CID 6467973
1-{4-[(2H-1,3-Benzodioxol-5-YL)methyl]piperazin-1-YL}-2-{1H,4H-chromeno[4,3-C]pyrazol-1-YL}ethan-1-one
CID 5309185
1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(1H-pyrazol-1-ylacetyl)-3-piperidinyl]piperazine
CID 24790151
1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}piperazine
CID 24793279

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide (CID 5308989) is N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide is CC1CCc2nn(CC(=O)NCc3ccc4c(c3)OCO4)cc2C1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide?
The InChIKey is AIIGNIFYOFWJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-2-4-15-14(6-12)9-21(20-15)10-18(22)19-8-13-3-5-16-17(7-13)24-11-23-16/h3,5,7,9,12H,2,4,6,8,10-11H2,1H3,(H,19,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide has a molecular weight of 327.38 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide is sourced from PubChem (CID 5308989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).