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

C7H12N4O2S — CID 103079933

IUPAC1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-3-amine
SMILESCSCCNc1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C7H12N4O2S/c1-10-5-6(11(12)13)7(9-10)8-3-4-14-2/h5H,3-4H2,1-2H3,(H,8,9)
InChIKeyIEIMEGXEMPYXBH-UHFFFAOYSA-N
MW216.27 g/mol
LogP1.10
Rot. Bonds5

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

1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-3-amine (PubChem CID 103079933) has the molecular formula C7H12N4O2S and a molecular weight of 216.27 g/mol. Its IUPAC name is 1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-3-amine.

Molecular Properties

Compound Name1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-3-amine
PubChem CID103079933
Molecular FormulaC7H12N4O2S
Molecular Weight216.27 g/mol
Exact Mass216.07
IUPAC Name1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-3-amine
SMILESCSCCNc1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C7H12N4O2S/c1-10-5-6(11(12)13)7(9-10)8-3-4-14-2/h5H,3-4H2,1-2H3,(H,8,9)
InChIKeyIEIMEGXEMPYXBH-UHFFFAOYSA-N
XLogP1.10
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 51.10
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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Related Compounds

1-methyl-4-nitro-N-(2-phenylsulfanylethyl)pyrazol-3-amine
CID 103079739
1-methyl-N-(3-methylbutyl)-4-nitropyrazol-3-amine
CID 103079653
N-ethyl-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine
CID 103080213
5-[(1-methyl-4-nitropyrazol-3-yl)amino]pentan-1-ol
CID 107318026
4-[(1-methyl-4-nitropyrazol-3-yl)amino]butanamide
CID 103079719
1-methyl-4-nitro-N-(3-propoxypropyl)pyrazol-3-amine
CID 103080049
2-[(1-methyl-4-nitropyrazol-3-yl)amino]acetamide
CID 103079637
3-[(1-methyl-4-nitropyrazol-3-yl)amino]-N-propan-2-ylpropanamide
CID 103080080
2-N,2-N,2-trimethyl-1-N-(1-methyl-4-nitropyrazol-3-yl)propane-1,2-diamine
CID 103079835
N-(2,2-dimethoxyethyl)-1-methyl-4-nitropyrazol-3-amine
CID 107390111
3-[(1-methyl-4-nitropyrazol-3-yl)amino]-1-morpholin-4-ylpropan-1-one
CID 103080086
2-[2-[(1-methyl-4-nitropyrazol-3-yl)amino]ethoxy]acetamide
CID 106239305

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-3-amine?
The IUPAC name of 1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-3-amine (CID 103079933) is 1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-3-amine.
What is the SMILES notation for 1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-3-amine?
The canonical SMILES for 1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-3-amine is CSCCNc1nn(C)cc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-3-amine?
The InChIKey is IEIMEGXEMPYXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2S/c1-10-5-6(11(12)13)7(9-10)8-3-4-14-2/h5H,3-4H2,1-2H3,(H,8,9).
What are the key properties of 1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-3-amine?
1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-3-amine has a molecular weight of 216.27 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-3-amine is sourced from PubChem (CID 103079933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).