3-methyl-5-[1-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]ethyl]-1,2,4-oxadiazole

C10H13N5O3S — CID 75430773

IUPAC3-methyl-5-[1-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]ethyl]-1,2,4-oxadiazole
SMILESCc1noc(C(C)SCCn2cc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C10H13N5O3S/c1-7(10-12-8(2)13-18-10)19-4-3-14-6-9(5-11-14)15(16)17/h5-7H,3-4H2,1-2H3
InChIKeyPAYRYBTZUDUBTN-UHFFFAOYSA-N
MW283.31 g/mol
LogP1.98
Rot. Bonds6

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

3-methyl-5-[1-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]ethyl]-1,2,4-oxadiazole (PubChem CID 75430773) has the molecular formula C10H13N5O3S and a molecular weight of 283.31 g/mol. Its IUPAC name is 3-methyl-5-[1-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[1-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]ethyl]-1,2,4-oxadiazole
PubChem CID75430773
Molecular FormulaC10H13N5O3S
Molecular Weight283.31 g/mol
Exact Mass283.07
IUPAC Name3-methyl-5-[1-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]ethyl]-1,2,4-oxadiazole
SMILESCc1noc(C(C)SCCn2cc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C10H13N5O3S/c1-7(10-12-8(2)13-18-10)19-4-3-14-6-9(5-11-14)15(16)17/h5-7H,3-4H2,1-2H3
InChIKeyPAYRYBTZUDUBTN-UHFFFAOYSA-N
XLogP1.98
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.98
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

3-[[5-(2-Methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one
CID 71870463
3-[(3-Cyclopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1-(1-methylpyrazol-4-yl)piperidin-2-one
CID 71870474
(1-Methyl-5-nitroimidazol-2-yl)-(4-nitropyrazol-1-yl)methanethiol
CID 88839275
2-(1-Methyl-5-nitroimidazol-2-yl)-1-(4-nitropyrazol-1-yl)ethanethiol
CID 88840014
(1-Ethyl-5-nitroimidazol-2-yl)-(4-nitropyrazol-1-yl)methanethiol
CID 88840542
N,N-dimethyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrazol-4-amine
CID 170247468
2-({4-ethyl-5-[2-(4-nitro-1H-pyrazol-1-yl)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
CID 4769859
3-[(4-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 5297060
3-methyl-5-{[(4-nitro-1H-pyrazol-1-yl)methyl]sulfanyl}-4-propyl-4H-1,2,4-triazole
CID 17371608
2-({4-ethyl-5-[2-(4-nitro-1H-pyrazol-1-yl)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetohydrazide
CID 19616934
4-Ethyl-3-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19715793
3,4-Diethyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 19716520

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[1-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[1-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]ethyl]-1,2,4-oxadiazole (CID 75430773) is 3-methyl-5-[1-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[1-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[1-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]ethyl]-1,2,4-oxadiazole is Cc1noc(C(C)SCCn2cc([N+](=O)[O-])cn2)n1.
What is the InChIKey of 3-methyl-5-[1-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]ethyl]-1,2,4-oxadiazole?
The InChIKey is PAYRYBTZUDUBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O3S/c1-7(10-12-8(2)13-18-10)19-4-3-14-6-9(5-11-14)15(16)17/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-methyl-5-[1-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]ethyl]-1,2,4-oxadiazole?
3-methyl-5-[1-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]ethyl]-1,2,4-oxadiazole has a molecular weight of 283.31 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[1-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 75430773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).