3-ethyl-1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-5-amine

C9H16N4O2S — CID 66015007

IUPAC3-ethyl-1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(NCCSC)c1[N+](=O)[O-]
InChIInChI=1S/C9H16N4O2S/c1-4-7-8(13(14)15)9(12(2)11-7)10-5-6-16-3/h10H,4-6H2,1-3H3
InChIKeySKMGQOOBNIUQOS-UHFFFAOYSA-N
MW244.32 g/mol
LogP1.67
Rot. Bonds6

About 3-ethyl-1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-5-amine

3-ethyl-1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-5-amine (PubChem CID 66015007) has the molecular formula C9H16N4O2S and a molecular weight of 244.32 g/mol. Its IUPAC name is 3-ethyl-1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name3-ethyl-1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-5-amine
PubChem CID66015007
Molecular FormulaC9H16N4O2S
Molecular Weight244.32 g/mol
Exact Mass244.10
IUPAC Name3-ethyl-1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(NCCSC)c1[N+](=O)[O-]
InChIInChI=1S/C9H16N4O2S/c1-4-7-8(13(14)15)9(12(2)11-7)10-5-6-16-3/h10H,4-6H2,1-3H3
InChIKeySKMGQOOBNIUQOS-UHFFFAOYSA-N
XLogP1.67
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-ethyl-1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-5-amine?
The IUPAC name of 3-ethyl-1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-5-amine (CID 66015007) is 3-ethyl-1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-5-amine.
What is the SMILES notation for 3-ethyl-1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-5-amine?
The canonical SMILES for 3-ethyl-1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-5-amine is CCc1nn(C)c(NCCSC)c1[N+](=O)[O-].
What is the InChIKey of 3-ethyl-1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-5-amine?
The InChIKey is SKMGQOOBNIUQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2S/c1-4-7-8(13(14)15)9(12(2)11-7)10-5-6-16-3/h10H,4-6H2,1-3H3.
What are the key properties of 3-ethyl-1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-5-amine?
3-ethyl-1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-5-amine has a molecular weight of 244.32 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-5-amine is sourced from PubChem (CID 66015007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).