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

C20H17N5O3 — CID 19324468

IUPAC5-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-3-phenyl-1,2,4-oxadiazole
SMILESCc1nn(Cc2cccc(-c3nc(-c4ccccc4)no3)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H17N5O3/c1-13-18(25(26)27)14(2)24(22-13)12-15-7-6-10-17(11-15)20-21-19(23-28-20)16-8-4-3-5-9-16/h3-11H,12H2,1-2H3
InChIKeyZJXRIWIINWDPHS-UHFFFAOYSA-N
MW375.39 g/mol
LogP4.17
Rot. Bonds5

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

5-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 19324468) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is 5-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-3-phenyl-1,2,4-oxadiazole
PubChem CID19324468
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC Name5-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-3-phenyl-1,2,4-oxadiazole
SMILESCc1nn(Cc2cccc(-c3nc(-c4ccccc4)no3)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H17N5O3/c1-13-18(25(26)27)14(2)24(22-13)12-15-7-6-10-17(11-15)20-21-19(23-28-20)16-8-4-3-5-9-16/h3-11H,12H2,1-2H3
InChIKeyZJXRIWIINWDPHS-UHFFFAOYSA-N
XLogP4.17
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 54.17
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 5-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-3-phenyl-1,2,4-oxadiazole (CID 19324468) is 5-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-3-phenyl-1,2,4-oxadiazole is Cc1nn(Cc2cccc(-c3nc(-c4ccccc4)no3)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 5-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is ZJXRIWIINWDPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3/c1-13-18(25(26)27)14(2)24(22-13)12-15-7-6-10-17(11-15)20-21-19(23-28-20)16-8-4-3-5-9-16/h3-11H,12H2,1-2H3.
What are the key properties of 5-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-3-phenyl-1,2,4-oxadiazole?
5-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 375.39 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 19324468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).