3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide

C21H23N7O2 — CID 39035223

IUPAC3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cc(C)n(Cc2ccc(-c3noc(C(=O)NCCCn4ccnc4)n3)cc2)n1
InChIInChI=1S/C21H23N7O2/c1-15-12-16(2)28(25-15)13-17-4-6-18(7-5-17)19-24-21(30-26-19)20(29)23-8-3-10-27-11-9-22-14-27/h4-7,9,11-12,14H,3,8,10,13H2,1-2H3,(H,23,29)
InChIKeyMZBDWBQFMAZQSI-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.61
Rot. Bonds8

About 3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide

3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 39035223) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID39035223
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cc(C)n(Cc2ccc(-c3noc(C(=O)NCCCn4ccnc4)n3)cc2)n1
InChIInChI=1S/C21H23N7O2/c1-15-12-16(2)28(25-15)13-17-4-6-18(7-5-17)19-24-21(30-26-19)20(29)23-8-3-10-27-11-9-22-14-27/h4-7,9,11-12,14H,3,8,10,13H2,1-2H3,(H,23,29)
InChIKeyMZBDWBQFMAZQSI-UHFFFAOYSA-N
XLogP2.61
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 42569020
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 19615406
5-(3,4-dichlorophenyl)-N-(3-imidazol-1-ylpropyl)-1,2-oxazole-3-carboxamide
CID 6619178
3-[(4-chlorophenyl)sulfonylmethyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide
CID 5300724
N-(3-imidazol-1-ylpropyl)-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 5300456
N-(3-imidazol-1-ylpropyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 51331174
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 100585329
N-(3-imidazol-1-ylpropyl)-5-methylfuro[3,2-b]pyridine-2-carboxamide
CID 16906929
N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride
CID 6603491
N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-4-(imidazol-1-ylmethyl)benzamide
CID 55723880
1-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]benzene-1,4-dicarboxamide
CID 43020223
4-(imidazol-1-ylmethyl)-N-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]benzamide
CID 90537554

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide (CID 39035223) is 3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide is Cc1cc(C)n(Cc2ccc(-c3noc(C(=O)NCCCn4ccnc4)n3)cc2)n1.
What is the InChIKey of 3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is MZBDWBQFMAZQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-15-12-16(2)28(25-15)13-17-4-6-18(7-5-17)19-24-21(30-26-19)20(29)23-8-3-10-27-11-9-22-14-27/h4-7,9,11-12,14H,3,8,10,13H2,1-2H3,(H,23,29).
What are the key properties of 3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide?
3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 39035223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).