N-benzyl-3-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide

C20H16ClN5O2 — CID 20931806

IUPACN-benzyl-3-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn(-c2ccccc2Cl)cc1-c1noc(C(=O)NCc2ccccc2)n1
InChIInChI=1S/C20H16ClN5O2/c1-13-15(12-26(24-13)17-10-6-5-9-16(17)21)18-23-20(28-25-18)19(27)22-11-14-7-3-2-4-8-14/h2-10,12H,11H2,1H3,(H,22,27)
InChIKeyIIEFFVJDHNXOIT-UHFFFAOYSA-N
MW393.83 g/mol
LogP3.81
Rot. Bonds5

About N-benzyl-3-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide

N-benzyl-3-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 20931806) has the molecular formula C20H16ClN5O2 and a molecular weight of 393.83 g/mol. Its IUPAC name is N-benzyl-3-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID20931806
Molecular FormulaC20H16ClN5O2
Molecular Weight393.83 g/mol
Exact Mass393.10
IUPAC NameN-benzyl-3-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nn(-c2ccccc2Cl)cc1-c1noc(C(=O)NCc2ccccc2)n1
InChIInChI=1S/C20H16ClN5O2/c1-13-15(12-26(24-13)17-10-6-5-9-16(17)21)18-23-20(28-25-18)19(27)22-11-14-7-3-2-4-8-14/h2-10,12H,11H2,1H3,(H,22,27)
InChIKeyIIEFFVJDHNXOIT-UHFFFAOYSA-N
XLogP3.81
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-N-[(3-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 20931812
N-benzyl-3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
CID 20931756
3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-[(5-methylfuran-2-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 20931843
3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide
CID 20931834
N-(1-benzylpiperidin-4-yl)-3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
CID 20931840
N-benzyl-3-(3-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 6471451
N-cyclopentyl-3-(3-methyl-1-phenylpyrazol-4-yl)-1,2,4-oxadiazole-5-carboxamide
CID 20931695
N-benzyl-3-(3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53104839
3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 20931833
3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-N-(3-methylbutyl)-1,2,4-oxadiazole-5-carboxamide
CID 20931746
3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
CID 20931848
3-phenyl-N-(pyridin-4-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 6472637

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-benzyl-3-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide (CID 20931806) is N-benzyl-3-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-benzyl-3-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-benzyl-3-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide is Cc1nn(-c2ccccc2Cl)cc1-c1noc(C(=O)NCc2ccccc2)n1.
What is the InChIKey of N-benzyl-3-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is IIEFFVJDHNXOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2/c1-13-15(12-26(24-13)17-10-6-5-9-16(17)21)18-23-20(28-25-18)19(27)22-11-14-7-3-2-4-8-14/h2-10,12H,11H2,1H3,(H,22,27).
What are the key properties of N-benzyl-3-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide?
N-benzyl-3-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 393.83 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 20931806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).