N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrazol-4-yl)butanamide

C16H19N3O3 — CID 72848010

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrazol-4-yl)butanamide
SMILESO=C(CCCc1cn[nH]c1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H19N3O3/c20-16(3-1-2-13-9-18-19-10-13)17-7-6-12-4-5-14-15(8-12)22-11-21-14/h4-5,8-10H,1-3,6-7,11H2,(H,17,20)(H,18,19)
InChIKeyTXEURPQFZLAPCD-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.82
Rot. Bonds7

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrazol-4-yl)butanamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrazol-4-yl)butanamide (PubChem CID 72848010) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrazol-4-yl)butanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrazol-4-yl)butanamide
PubChem CID72848010
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrazol-4-yl)butanamide
SMILESO=C(CCCc1cn[nH]c1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H19N3O3/c20-16(3-1-2-13-9-18-19-10-13)17-7-6-12-4-5-14-15(8-12)22-11-21-14/h4-5,8-10H,1-3,6-7,11H2,(H,17,20)(H,18,19)
InChIKeyTXEURPQFZLAPCD-UHFFFAOYSA-N
XLogP1.82
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-pyridin-3-ylbutanamide
CID 110606610
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-pyrazolidin-4-ylbutanamide
CID 134127537
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide
CID 115167361
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pyridin-3-ylpropanamide
CID 18117902
N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dichlorophenyl)butanamide
CID 55833674
3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide
CID 43417651
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-thiophen-2-ylpentanamide
CID 110615618
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dimethylphenyl)propanamide
CID 18129704
3-(1,3-benzodioxol-5-yl)-N-butylpropanamide
CID 53278203
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
CID 72927177
2-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 110767389
N-[2-(2-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)butanamide
CID 74250779

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrazol-4-yl)butanamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrazol-4-yl)butanamide (CID 72848010) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrazol-4-yl)butanamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrazol-4-yl)butanamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrazol-4-yl)butanamide is O=C(CCCc1cn[nH]c1)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrazol-4-yl)butanamide?
The InChIKey is TXEURPQFZLAPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c20-16(3-1-2-13-9-18-19-10-13)17-7-6-12-4-5-14-15(8-12)22-11-21-14/h4-5,8-10H,1-3,6-7,11H2,(H,17,20)(H,18,19).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrazol-4-yl)butanamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrazol-4-yl)butanamide has a molecular weight of 301.35 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrazol-4-yl)butanamide is sourced from PubChem (CID 72848010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).