N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-nitrobenzamide

C20H13F3N6O4 — CID 162660816

IUPACN-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-nitrobenzamide
SMILESCc1noc(-c2cnn(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)c2C(F)(F)F)n1
InChIInChI=1S/C20H13F3N6O4/c1-11-25-19(33-27-11)16-10-24-28(17(16)20(21,22)23)14-8-4-13(5-9-14)26-18(30)12-2-6-15(7-3-12)29(31)32/h2-10H,1H3,(H,26,30)
InChIKeyRSCBIRYODPHUBV-UHFFFAOYSA-N
MW458.36 g/mol
LogP4.41
Rot. Bonds5

About N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-nitrobenzamide

N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-nitrobenzamide (PubChem CID 162660816) has the molecular formula C20H13F3N6O4 and a molecular weight of 458.36 g/mol. Its IUPAC name is N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-nitrobenzamide
PubChem CID162660816
Molecular FormulaC20H13F3N6O4
Molecular Weight458.36 g/mol
Exact Mass458.10
IUPAC NameN-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-nitrobenzamide
SMILESCc1noc(-c2cnn(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)c2C(F)(F)F)n1
InChIInChI=1S/C20H13F3N6O4/c1-11-25-19(33-27-11)16-10-24-28(17(16)20(21,22)23)14-8-4-13(5-9-14)26-18(30)12-2-6-15(7-3-12)29(31)32/h2-10H,1H3,(H,26,30)
InChIKeyRSCBIRYODPHUBV-UHFFFAOYSA-N
XLogP4.41
TPSA128.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-nitrobenzamide?
The IUPAC name of N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-nitrobenzamide (CID 162660816) is N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-nitrobenzamide is Cc1noc(-c2cnn(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)c2C(F)(F)F)n1.
What is the InChIKey of N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-nitrobenzamide?
The InChIKey is RSCBIRYODPHUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N6O4/c1-11-25-19(33-27-11)16-10-24-28(17(16)20(21,22)23)14-8-4-13(5-9-14)26-18(30)12-2-6-15(7-3-12)29(31)32/h2-10H,1H3,(H,26,30).
What are the key properties of N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-nitrobenzamide?
N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-nitrobenzamide has a molecular weight of 458.36 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 162660816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).