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

C19H21ClN6O6 — CID 17084480

IUPAC3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1cc(C(=O)NCCNC(=O)c2nc(Cn3cc(Cl)cn3)no2)cc(OC)c1OC
InChIInChI=1S/C19H21ClN6O6/c1-29-13-6-11(7-14(30-2)16(13)31-3)17(27)21-4-5-22-18(28)19-24-15(25-32-19)10-26-9-12(20)8-23-26/h6-9H,4-5,10H2,1-3H3,(H,21,27)(H,22,28)
InChIKeyRPXZQOKCXUYUMY-UHFFFAOYSA-N
MW464.87 g/mol
LogP1.15
Rot. Bonds10

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

3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084480) has the molecular formula C19H21ClN6O6 and a molecular weight of 464.87 g/mol. Its IUPAC name is 3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID17084480
Molecular FormulaC19H21ClN6O6
Molecular Weight464.87 g/mol
Exact Mass464.12
IUPAC Name3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1cc(C(=O)NCCNC(=O)c2nc(Cn3cc(Cl)cn3)no2)cc(OC)c1OC
InChIInChI=1S/C19H21ClN6O6/c1-29-13-6-11(7-14(30-2)16(13)31-3)17(27)21-4-5-22-18(28)19-24-15(25-32-19)10-26-9-12(20)8-23-26/h6-9H,4-5,10H2,1-3H3,(H,21,27)(H,22,28)
InChIKeyRPXZQOKCXUYUMY-UHFFFAOYSA-N
XLogP1.15
TPSA142.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.87
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-bromopyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 5311625
3-[(4-nitropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 5311700
3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(2-naphthalen-1-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084508
3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084738
3-[(4-chloropyrazol-1-yl)methyl]-N-[2-(furan-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 16765838
N-[2-[2-(4-chloro-2-methylphenoxy)propanoylamino]ethyl]-3-[(4-chloropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084523
N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084961
3-(4-methylphenyl)-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083479
3-(3,4-dimethoxyphenyl)-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083952
3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085236
N-[2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]ethyl]-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084652
N-(2-methoxyethyl)-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17082806

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17084480) is 3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is COc1cc(C(=O)NCCNC(=O)c2nc(Cn3cc(Cl)cn3)no2)cc(OC)c1OC.
What is the InChIKey of 3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is RPXZQOKCXUYUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O6/c1-29-13-6-11(7-14(30-2)16(13)31-3)17(27)21-4-5-22-18(28)19-24-15(25-32-19)10-26-9-12(20)8-23-26/h6-9H,4-5,10H2,1-3H3,(H,21,27)(H,22,28).
What are the key properties of 3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 464.87 g/mol, XLogP of 1.15, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).