3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide

C17H18IN5O3 — CID 17082860

IUPAC3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2nc(Cn3nc(C)c(I)c3C)no2)cc1
InChIInChI=1S/C17H18IN5O3/c1-10-15(18)11(2)23(21-10)9-14-20-17(26-22-14)16(24)19-8-12-4-6-13(25-3)7-5-12/h4-7H,8-9H2,1-3H3,(H,19,24)
InChIKeyYKRXHNAGZYZLEW-UHFFFAOYSA-N
MW467.27 g/mol
LogP2.47
Rot. Bonds6

About 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide

3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17082860) has the molecular formula C17H18IN5O3 and a molecular weight of 467.27 g/mol. Its IUPAC name is 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID17082860
Molecular FormulaC17H18IN5O3
Molecular Weight467.27 g/mol
Exact Mass467.05
IUPAC Name3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2nc(Cn3nc(C)c(I)c3C)no2)cc1
InChIInChI=1S/C17H18IN5O3/c1-10-15(18)11(2)23(21-10)9-14-20-17(26-22-14)16(24)19-8-12-4-6-13(25-3)7-5-12/h4-7H,8-9H2,1-3H3,(H,19,24)
InChIKeyYKRXHNAGZYZLEW-UHFFFAOYSA-N
XLogP2.47
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.27
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
N-[2-[(4-chlorobenzoyl)amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084725
methyl 4-[[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbonyl]amino]methyl]benzoate
CID 17083055
3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084780
N-cyclopropyl-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17082850
N-[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084767
3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084755
N-[(4-methoxyphenyl)methyl]-3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53130500
N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084757
N-[(4-methoxyphenyl)methyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 9208102
3-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 29127360
3-[2-(benzenesulfonyl)ethyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133731

Frequently Asked Questions

What is the IUPAC name of 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 17082860) is 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is COc1ccc(CNC(=O)c2nc(Cn3nc(C)c(I)c3C)no2)cc1.
What is the InChIKey of 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is YKRXHNAGZYZLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18IN5O3/c1-10-15(18)11(2)23(21-10)9-14-20-17(26-22-14)16(24)19-8-12-4-6-13(25-3)7-5-12/h4-7H,8-9H2,1-3H3,(H,19,24).
What are the key properties of 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 467.27 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17082860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).