3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(2-naphthalen-1-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

C21H19ClN6O4 — CID 17084508

IUPAC3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(2-naphthalen-1-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(COc1cccc2ccccc12)NCCNC(=O)c1nc(Cn2cc(Cl)cn2)no1
InChIInChI=1S/C21H19ClN6O4/c22-15-10-25-28(11-15)12-18-26-21(32-27-18)20(30)24-9-8-23-19(29)13-31-17-7-3-5-14-4-1-2-6-16(14)17/h1-7,10-11H,8-9,12-13H2,(H,23,29)(H,24,30)
InChIKeyORXIEBVDMRWGLV-UHFFFAOYSA-N
MW454.87 g/mol
LogP2.05
Rot. Bonds9

About 3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(2-naphthalen-1-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(2-naphthalen-1-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084508) has the molecular formula C21H19ClN6O4 and a molecular weight of 454.87 g/mol. Its IUPAC name is 3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(2-naphthalen-1-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(2-naphthalen-1-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID17084508
Molecular FormulaC21H19ClN6O4
Molecular Weight454.87 g/mol
Exact Mass454.12
IUPAC Name3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(2-naphthalen-1-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(COc1cccc2ccccc12)NCCNC(=O)c1nc(Cn2cc(Cl)cn2)no1
InChIInChI=1S/C21H19ClN6O4/c22-15-10-25-28(11-15)12-18-26-21(32-27-18)20(30)24-9-8-23-19(29)13-31-17-7-3-5-14-4-1-2-6-16(14)17/h1-7,10-11H,8-9,12-13H2,(H,23,29)(H,24,30)
InChIKeyORXIEBVDMRWGLV-UHFFFAOYSA-N
XLogP2.05
TPSA124.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.87
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(4-chloropyrazol-1-yl)methyl]-N-[2-(furan-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 16765838
3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084480
N-[2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]ethyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084652
3-(2-fluorophenyl)-N-[2-[(2-naphthalen-1-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084301
3-(4-fluorophenyl)-N-[2-[(2-naphthalen-1-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083918
3-[(4-iodopyrazol-1-yl)methyl]-N-[2-[[2-(4-methoxyphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085004
N-[2-[[2-(2-chlorophenoxy)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084160
N-[2-[(2-ethoxybenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084970
3-[(4-chloropyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 17082957
3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17082998
N-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084172
N-[2-[[2-(2-chlorophenoxy)acetyl]amino]ethyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083706

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(2-naphthalen-1-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(2-naphthalen-1-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17084508) is 3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(2-naphthalen-1-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(2-naphthalen-1-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(2-naphthalen-1-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is O=C(COc1cccc2ccccc12)NCCNC(=O)c1nc(Cn2cc(Cl)cn2)no1.
What is the InChIKey of 3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(2-naphthalen-1-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is ORXIEBVDMRWGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O4/c22-15-10-25-28(11-15)12-18-26-21(32-27-18)20(30)24-9-8-23-19(29)13-31-17-7-3-5-14-4-1-2-6-16(14)17/h1-7,10-11H,8-9,12-13H2,(H,23,29)(H,24,30).
What are the key properties of 3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(2-naphthalen-1-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(2-naphthalen-1-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 454.87 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(2-naphthalen-1-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).