N-[2-(3,4-diethoxyphenyl)ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

C19H22N6O6 — CID 17083016

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2nc(Cn3ccc([N+](=O)[O-])n3)no2)cc1OCC
InChIInChI=1S/C19H22N6O6/c1-3-29-14-6-5-13(11-15(14)30-4-2)7-9-20-18(26)19-21-16(23-31-19)12-24-10-8-17(22-24)25(27)28/h5-6,8,10-11H,3-4,7,9,12H2,1-2H3,(H,20,26)
InChIKeyGBVBISRKKDRFCI-UHFFFAOYSA-N
MW430.42 g/mol
LogP1.99
Rot. Bonds11

About N-[2-(3,4-diethoxyphenyl)ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

N-[2-(3,4-diethoxyphenyl)ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17083016) has the molecular formula C19H22N6O6 and a molecular weight of 430.42 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID17083016
Molecular FormulaC19H22N6O6
Molecular Weight430.42 g/mol
Exact Mass430.16
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2nc(Cn3ccc([N+](=O)[O-])n3)no2)cc1OCC
InChIInChI=1S/C19H22N6O6/c1-3-29-14-6-5-13(11-15(14)30-4-2)7-9-20-18(26)19-21-16(23-31-19)12-24-10-8-17(22-24)25(27)28/h5-6,8,10-11H,3-4,7,9,12H2,1-2H3,(H,20,26)
InChIKeyGBVBISRKKDRFCI-UHFFFAOYSA-N
XLogP1.99
TPSA147.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083109
N-[2-[(3-methylbenzoyl)amino]ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085012
N-(furan-2-ylmethyl)-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 5298140
N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 16765617
N-[2-(3,4-diethoxyphenyl)ethyl]-3-nitrobenzamide
CID 8781305
N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084961
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084890
2-[3-[2-(3,4-diethoxyphenyl)ethylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19623434
N-[2-[[2-(2,4-dibromophenoxy)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084685
N-[2-(3,4-diethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 8781324
N-[2-(3,4-diethoxyphenyl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 26659207
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 55488337

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 17083016) is N-[2-(3,4-diethoxyphenyl)ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is CCOc1ccc(CCNC(=O)c2nc(Cn3ccc([N+](=O)[O-])n3)no2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is GBVBISRKKDRFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O6/c1-3-29-14-6-5-13(11-15(14)30-4-2)7-9-20-18(26)19-21-16(23-31-19)12-24-10-8-17(22-24)25(27)28/h5-6,8,10-11H,3-4,7,9,12H2,1-2H3,(H,20,26).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 430.42 g/mol, XLogP of 1.99, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17083016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).