3-methyl-4-nitro-1-(thietan-3-yl)pyrazol-5-amine

C7H10N4O2S — CID 127017354

IUPAC3-methyl-4-nitro-1-(thietan-3-yl)pyrazol-5-amine
SMILESCc1nn(C2CSC2)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C7H10N4O2S/c1-4-6(11(12)13)7(8)10(9-4)5-2-14-3-5/h5H,2-3,8H2,1H3
InChIKeyWJHDCCLJZUYFJB-UHFFFAOYSA-N
MW214.25 g/mol
LogP0.97
Rot. Bonds2

About 3-methyl-4-nitro-1-(thietan-3-yl)pyrazol-5-amine

3-methyl-4-nitro-1-(thietan-3-yl)pyrazol-5-amine (PubChem CID 127017354) has the molecular formula C7H10N4O2S and a molecular weight of 214.25 g/mol. Its IUPAC name is 3-methyl-4-nitro-1-(thietan-3-yl)pyrazol-5-amine.

Molecular Properties

Compound Name3-methyl-4-nitro-1-(thietan-3-yl)pyrazol-5-amine
PubChem CID127017354
Molecular FormulaC7H10N4O2S
Molecular Weight214.25 g/mol
Exact Mass214.05
IUPAC Name3-methyl-4-nitro-1-(thietan-3-yl)pyrazol-5-amine
SMILESCc1nn(C2CSC2)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C7H10N4O2S/c1-4-6(11(12)13)7(8)10(9-4)5-2-14-3-5/h5H,2-3,8H2,1H3
InChIKeyWJHDCCLJZUYFJB-UHFFFAOYSA-N
XLogP0.97
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-(4,4-dimethylcycloheptyl)-3-methyl-4-nitropyrazol-5-amine
CID 65087906
4-amino-2-cycloheptyl-6-methyl-5-nitropyridazin-3-one
CID 71470180
1-cyclohexyl-3-methyl-4-nitropyrazole-5-carboxamide
CID 23024289
4-[5-bromo-4-nitro-2-(thietan-3-yl)pyrazol-3-yl]piperidine
CID 171573700
3-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazol-5-amine
CID 62386722
3-methyl-4-nitro-1-(1,3-thiazol-2-yl)pyrazol-5-amine
CID 82878905
trans-(1S,2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclohexan-1-ol
CID 102732374
1-(5-bromo-2-pyridinyl)-3-methyl-4-nitropyrazol-5-amine
CID 65347634
1-[(2-cyclopropylphenyl)methyl]-3-methyl-4-nitropyrazol-5-amine
CID 79973244
(1,3-dimethyl-4-nitropyrazol-5-yl)hydrazine
CID 3537257
3,5-dimethyl-4-nitropyrazole-1-carboxamide
CID 134262667
4-[3-(5-chloro-3-methyl-4-nitropyrazol-1-yl)cyclobutyl]morpholine
CID 170357651

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-1-(thietan-3-yl)pyrazol-5-amine?
The IUPAC name of 3-methyl-4-nitro-1-(thietan-3-yl)pyrazol-5-amine (CID 127017354) is 3-methyl-4-nitro-1-(thietan-3-yl)pyrazol-5-amine.
What is the SMILES notation for 3-methyl-4-nitro-1-(thietan-3-yl)pyrazol-5-amine?
The canonical SMILES for 3-methyl-4-nitro-1-(thietan-3-yl)pyrazol-5-amine is Cc1nn(C2CSC2)c(N)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-1-(thietan-3-yl)pyrazol-5-amine?
The InChIKey is WJHDCCLJZUYFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O2S/c1-4-6(11(12)13)7(8)10(9-4)5-2-14-3-5/h5H,2-3,8H2,1H3.
What are the key properties of 3-methyl-4-nitro-1-(thietan-3-yl)pyrazol-5-amine?
3-methyl-4-nitro-1-(thietan-3-yl)pyrazol-5-amine has a molecular weight of 214.25 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-1-(thietan-3-yl)pyrazol-5-amine is sourced from PubChem (CID 127017354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).