2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole

C12H8F3N5O3S — CID 19552841

IUPAC2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESCc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1nnc(-c2cccs2)o1
InChIInChI=1S/C12H8F3N5O3S/c1-6-9(20(21)22)10(12(13,14)15)18-19(6)5-8-16-17-11(23-8)7-3-2-4-24-7/h2-4H,5H2,1H3
InChIKeyMJWPMIXURUURBK-UHFFFAOYSA-N
MW359.29 g/mol
LogP3.28
Rot. Bonds4

About 2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole

2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole (PubChem CID 19552841) has the molecular formula C12H8F3N5O3S and a molecular weight of 359.29 g/mol. Its IUPAC name is 2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole
PubChem CID19552841
Molecular FormulaC12H8F3N5O3S
Molecular Weight359.29 g/mol
Exact Mass359.03
IUPAC Name2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESCc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1nnc(-c2cccs2)o1
InChIInChI=1S/C12H8F3N5O3S/c1-6-9(20(21)22)10(12(13,14)15)18-19(6)5-8-16-17-11(23-8)7-3-2-4-24-7/h2-4H,5H2,1H3
InChIKeyMJWPMIXURUURBK-UHFFFAOYSA-N
XLogP3.28
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 53.28
H-Bond Donors ≤ 50
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 2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole (CID 19552841) is 2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole is Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1nnc(-c2cccs2)o1.
What is the InChIKey of 2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The InChIKey is MJWPMIXURUURBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N5O3S/c1-6-9(20(21)22)10(12(13,14)15)18-19(6)5-8-16-17-11(23-8)7-3-2-4-24-7/h2-4H,5H2,1H3.
What are the key properties of 2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole has a molecular weight of 359.29 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 19552841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).