(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-pyrazol-1-ylbutanamide

C15H17N3O3 — CID 92708006

IUPAC(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-pyrazol-1-ylbutanamide
SMILESC[C@H](CC(=O)NCc1ccc2c(c1)OCO2)n1cccn1
InChIInChI=1S/C15H17N3O3/c1-11(18-6-2-5-17-18)7-15(19)16-9-12-3-4-13-14(8-12)21-10-20-13/h2-6,8,11H,7,9-10H2,1H3,(H,16,19)/t11-/m1/s1
InChIKeyGEVXWZDGYJPSHZ-LLVKDONJSA-N
MW287.32 g/mol
LogP1.88
Rot. Bonds5

About (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-pyrazol-1-ylbutanamide

(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-pyrazol-1-ylbutanamide (PubChem CID 92708006) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-pyrazol-1-ylbutanamide.

Molecular Properties

Compound Name(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-pyrazol-1-ylbutanamide
PubChem CID92708006
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-pyrazol-1-ylbutanamide
SMILESC[C@H](CC(=O)NCc1ccc2c(c1)OCO2)n1cccn1
InChIInChI=1S/C15H17N3O3/c1-11(18-6-2-5-17-18)7-15(19)16-9-12-3-4-13-14(8-12)21-10-20-13/h2-6,8,11H,7,9-10H2,1H3,(H,16,19)/t11-/m1/s1
InChIKeyGEVXWZDGYJPSHZ-LLVKDONJSA-N
XLogP1.88
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-pyrazol-1-ylbutanamide
CID 92708005
N-(1,3-benzodioxol-5-ylmethyl)-3-cyanobutanamide
CID 82118419
N-(1,3-benzodioxol-5-ylmethyl)-3,5,5-trimethylhexanamide
CID 42728024
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanamide
CID 46342720
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanamide
CID 110374427
2-(1,3-benzodioxol-5-yl)-N-[(2-pyrazol-1-ylphenyl)methyl]acetamide
CID 136579374
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2352568
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 94036108
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 53498065
N-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanamide
CID 3238528
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-pyrazol-1-ylpyridazin-3-yl)sulfanylacetamide
CID 56766215
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropanamide
CID 92709119

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-pyrazol-1-ylbutanamide?
The IUPAC name of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-pyrazol-1-ylbutanamide (CID 92708006) is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-pyrazol-1-ylbutanamide.
What is the SMILES notation for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-pyrazol-1-ylbutanamide?
The canonical SMILES for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-pyrazol-1-ylbutanamide is C[C@H](CC(=O)NCc1ccc2c(c1)OCO2)n1cccn1.
What is the InChIKey of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-pyrazol-1-ylbutanamide?
The InChIKey is GEVXWZDGYJPSHZ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-11(18-6-2-5-17-18)7-15(19)16-9-12-3-4-13-14(8-12)21-10-20-13/h2-6,8,11H,7,9-10H2,1H3,(H,16,19)/t11-/m1/s1.
What are the key properties of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-pyrazol-1-ylbutanamide?
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-pyrazol-1-ylbutanamide has a molecular weight of 287.32 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-pyrazol-1-ylbutanamide is sourced from PubChem (CID 92708006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).