3-[5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-(furan-2-ylmethyl)benzamide

C21H21N5O3 — CID 166233659

IUPAC3-[5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-(furan-2-ylmethyl)benzamide
SMILESCc1n[nH]c(C)c1CCc1nc(-c2cccc(C(=O)NCc3ccco3)c2)no1
InChIInChI=1S/C21H21N5O3/c1-13-18(14(2)25-24-13)8-9-19-23-20(26-29-19)15-5-3-6-16(11-15)21(27)22-12-17-7-4-10-28-17/h3-7,10-11H,8-9,12H2,1-2H3,(H,22,27)(H,24,25)
InChIKeyKWYTUIMPXFBHGR-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.38
Rot. Bonds7

About 3-[5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-(furan-2-ylmethyl)benzamide

3-[5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-(furan-2-ylmethyl)benzamide (PubChem CID 166233659) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 3-[5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-(furan-2-ylmethyl)benzamide
PubChem CID166233659
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name3-[5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-(furan-2-ylmethyl)benzamide
SMILESCc1n[nH]c(C)c1CCc1nc(-c2cccc(C(=O)NCc3ccco3)c2)no1
InChIInChI=1S/C21H21N5O3/c1-13-18(14(2)25-24-13)8-9-19-23-20(26-29-19)15-5-3-6-16(11-15)21(27)22-12-17-7-4-10-28-17/h3-7,10-11H,8-9,12H2,1-2H3,(H,22,27)(H,24,25)
InChIKeyKWYTUIMPXFBHGR-UHFFFAOYSA-N
XLogP3.38
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-N,3-N-bis(furan-2-ylmethyl)benzene-1,3-dicarboxamide
CID 743261
N-(furan-2-ylmethyl)-3-methylbenzamide
CID 796307
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[6-[(1S)-1-hydroxyethyl]-2-pyridinyl]benzamide
CID 125448562
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(furan-2-ylmethyl)propanamide
CID 2002814
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(furan-2-ylmethyl)benzamide
CID 46385483
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-[4-[(1R)-1-hydroxyethyl]phenyl]benzamide
CID 126440416
3-[[(4,5-dimethylpyrimidin-2-yl)amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 84594611
N-(furan-2-ylmethyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzamide
CID 46267095
3-N-(furan-2-ylmethyl)-1-N-[(3-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109053943
3-N-(4-acetamidophenyl)-1-N-(furan-2-ylmethyl)benzene-1,3-dicarboxamide
CID 109054046
4-methyl-N-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 110323732
N-[4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylcarbamoyl]-2-methylphenyl]furan-2-carboxamide
CID 46983866

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of 3-[5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-(furan-2-ylmethyl)benzamide (CID 166233659) is 3-[5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-(furan-2-ylmethyl)benzamide is Cc1n[nH]c(C)c1CCc1nc(-c2cccc(C(=O)NCc3ccco3)c2)no1.
What is the InChIKey of 3-[5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-(furan-2-ylmethyl)benzamide?
The InChIKey is KWYTUIMPXFBHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-13-18(14(2)25-24-13)8-9-19-23-20(26-29-19)15-5-3-6-16(11-15)21(27)22-12-17-7-4-10-28-17/h3-7,10-11H,8-9,12H2,1-2H3,(H,22,27)(H,24,25).
What are the key properties of 3-[5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-(furan-2-ylmethyl)benzamide?
3-[5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 391.43 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 166233659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).