5-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole

C14H15N5O3S — CID 18201628

IUPAC5-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESCc1nn(CCCc2nc(-c3cccs3)no2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H15N5O3S/c1-9-13(19(20)21)10(2)18(16-9)7-3-6-12-15-14(17-22-12)11-5-4-8-23-11/h4-5,8H,3,6-7H2,1-2H3
InChIKeyFMPKKODZXFDCRZ-UHFFFAOYSA-N
MW333.37 g/mol
LogP3.15
Rot. Bonds6

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

5-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole (PubChem CID 18201628) has the molecular formula C14H15N5O3S and a molecular weight of 333.37 g/mol. Its IUPAC name is 5-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole
PubChem CID18201628
Molecular FormulaC14H15N5O3S
Molecular Weight333.37 g/mol
Exact Mass333.09
IUPAC Name5-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESCc1nn(CCCc2nc(-c3cccs3)no2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H15N5O3S/c1-9-13(19(20)21)10(2)18(16-9)7-3-6-12-15-14(17-22-12)11-5-4-8-23-11/h4-5,8H,3,6-7H2,1-2H3
InChIKeyFMPKKODZXFDCRZ-UHFFFAOYSA-N
XLogP3.15
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 53.15
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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Related Compounds

5-methyl-5-(3-nitrophenyl)-3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]imidazolidine-2,4-dione
CID 86992192
1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]pyrrolidin-2-one
CID 28737412
4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanal
CID 130369057
5,6-dimethyl-3-oxo-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridazine-4-carbonitrile
CID 9380342
(4-methylphenyl)-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]methanone
CID 51263051
3-methyl-4-nitro-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]benzamide
CID 9144080
5-[(5-methyl-2-nitrophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 36632101
5-[3-(4-benzylpiperazin-1-yl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 55409511
3,6-dimethyl-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
CID 55752579
[1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperidin-4-yl]methanol
CID 60500930
[1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]triazol-4-yl]methanamine
CID 62056013
N-methyl-1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperidine-4-carboxamide
CID 35318189

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole (CID 18201628) is 5-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole is Cc1nn(CCCc2nc(-c3cccs3)no2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 5-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The InChIKey is FMPKKODZXFDCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3S/c1-9-13(19(20)21)10(2)18(16-9)7-3-6-12-15-14(17-22-12)11-5-4-8-23-11/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 5-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
5-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole has a molecular weight of 333.37 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 18201628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).