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

C16H16IN5O3 — CID 17082998

IUPAC3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccccc1CCNC(=O)c1nc(Cn2cc(I)cn2)no1
InChIInChI=1S/C16H16IN5O3/c1-24-13-5-3-2-4-11(13)6-7-18-15(23)16-20-14(21-25-16)10-22-9-12(17)8-19-22/h2-5,8-9H,6-7,10H2,1H3,(H,18,23)
InChIKeyZFSOJKMPHGYEDT-UHFFFAOYSA-N
MW453.24 g/mol
LogP1.90
Rot. Bonds7

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

3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17082998) has the molecular formula C16H16IN5O3 and a molecular weight of 453.24 g/mol. Its IUPAC name is 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID17082998
Molecular FormulaC16H16IN5O3
Molecular Weight453.24 g/mol
Exact Mass453.03
IUPAC Name3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccccc1CCNC(=O)c1nc(Cn2cc(I)cn2)no1
InChIInChI=1S/C16H16IN5O3/c1-24-13-5-3-2-4-11(13)6-7-18-15(23)16-20-14(21-25-16)10-22-9-12(17)8-19-22/h2-5,8-9H,6-7,10H2,1H3,(H,18,23)
InChIKeyZFSOJKMPHGYEDT-UHFFFAOYSA-N
XLogP1.90
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.24
LogP ≤ 51.90
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

N-[2-[(2-ethoxybenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084970
3-[(4-iodopyrazol-1-yl)methyl]-N-[2-[[2-(4-methoxyphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085004
3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084996
N-[2-[(4-ethoxybenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084960
N-[2-(2-methoxyphenyl)ethyl]-3-pyridin-2-yl-1,2,4-oxadiazole-5-carboxamide
CID 42581632
3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084480
3-[(4-bromopyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 5311625
3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(2-naphthalen-1-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084508
3-[(4-nitropyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 5311700
N-[2-(2-methoxyphenyl)ethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 47098800
N-[2-(2-methoxyphenyl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 27757113
3-[(4-chloropyrazol-1-yl)methyl]-N-[2-(furan-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 16765838

Frequently Asked Questions

What is the IUPAC name of 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17082998) is 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide is COc1ccccc1CCNC(=O)c1nc(Cn2cc(I)cn2)no1.
What is the InChIKey of 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is ZFSOJKMPHGYEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16IN5O3/c1-24-13-5-3-2-4-11(13)6-7-18-15(23)16-20-14(21-25-16)10-22-9-12(17)8-19-22/h2-5,8-9H,6-7,10H2,1H3,(H,18,23).
What are the key properties of 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 453.24 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17082998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).