2-(2-chlorophenyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole

C14H12ClN5O3 — CID 32792520

IUPAC2-(2-chlorophenyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole
SMILESCc1nn(Cc2nnc(-c3ccccc3Cl)o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H12ClN5O3/c1-8-13(20(21)22)9(2)19(18-8)7-12-16-17-14(23-12)10-5-3-4-6-11(10)15/h3-6H,7H2,1-2H3
InChIKeyLYHPGVOAZJBQJU-UHFFFAOYSA-N
MW333.74 g/mol
LogP3.16
Rot. Bonds4

About 2-(2-chlorophenyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole

2-(2-chlorophenyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole (PubChem CID 32792520) has the molecular formula C14H12ClN5O3 and a molecular weight of 333.74 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole
PubChem CID32792520
Molecular FormulaC14H12ClN5O3
Molecular Weight333.74 g/mol
Exact Mass333.06
IUPAC Name2-(2-chlorophenyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole
SMILESCc1nn(Cc2nnc(-c3ccccc3Cl)o2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H12ClN5O3/c1-8-13(20(21)22)9(2)19(18-8)7-12-16-17-14(23-12)10-5-3-4-6-11(10)15/h3-6H,7H2,1-2H3
InChIKeyLYHPGVOAZJBQJU-UHFFFAOYSA-N
XLogP3.16
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.74
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-chlorophenyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole (CID 32792520) is 2-(2-chlorophenyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-chlorophenyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-chlorophenyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole is Cc1nn(Cc2nnc(-c3ccccc3Cl)o2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(2-chlorophenyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole?
The InChIKey is LYHPGVOAZJBQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O3/c1-8-13(20(21)22)9(2)19(18-8)7-12-16-17-14(23-12)10-5-3-4-6-11(10)15/h3-6H,7H2,1-2H3.
What are the key properties of 2-(2-chlorophenyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole?
2-(2-chlorophenyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole has a molecular weight of 333.74 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 32792520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).