1-methyl-4-nitro-3-propyl-N-(thian-2-ylmethyl)pyrazol-5-amine

C13H22N4O2S — CID 80613152

IUPAC1-methyl-4-nitro-3-propyl-N-(thian-2-ylmethyl)pyrazol-5-amine
SMILESCCCc1nn(C)c(NCC2CCCCS2)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O2S/c1-3-6-11-12(17(18)19)13(16(2)15-11)14-9-10-7-4-5-8-20-10/h10,14H,3-9H2,1-2H3
InChIKeyOPPIAQJAIFYZBD-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.98
Rot. Bonds6

About 1-methyl-4-nitro-3-propyl-N-(thian-2-ylmethyl)pyrazol-5-amine

1-methyl-4-nitro-3-propyl-N-(thian-2-ylmethyl)pyrazol-5-amine (PubChem CID 80613152) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-methyl-4-nitro-3-propyl-N-(thian-2-ylmethyl)pyrazol-5-amine.

Molecular Properties

Compound Name1-methyl-4-nitro-3-propyl-N-(thian-2-ylmethyl)pyrazol-5-amine
PubChem CID80613152
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name1-methyl-4-nitro-3-propyl-N-(thian-2-ylmethyl)pyrazol-5-amine
SMILESCCCc1nn(C)c(NCC2CCCCS2)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O2S/c1-3-6-11-12(17(18)19)13(16(2)15-11)14-9-10-7-4-5-8-20-10/h10,14H,3-9H2,1-2H3
InChIKeyOPPIAQJAIFYZBD-UHFFFAOYSA-N
XLogP2.98
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.98
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-3-propyl-N-(thian-2-ylmethyl)pyrazol-5-amine?
The IUPAC name of 1-methyl-4-nitro-3-propyl-N-(thian-2-ylmethyl)pyrazol-5-amine (CID 80613152) is 1-methyl-4-nitro-3-propyl-N-(thian-2-ylmethyl)pyrazol-5-amine.
What is the SMILES notation for 1-methyl-4-nitro-3-propyl-N-(thian-2-ylmethyl)pyrazol-5-amine?
The canonical SMILES for 1-methyl-4-nitro-3-propyl-N-(thian-2-ylmethyl)pyrazol-5-amine is CCCc1nn(C)c(NCC2CCCCS2)c1[N+](=O)[O-].
What is the InChIKey of 1-methyl-4-nitro-3-propyl-N-(thian-2-ylmethyl)pyrazol-5-amine?
The InChIKey is OPPIAQJAIFYZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-3-6-11-12(17(18)19)13(16(2)15-11)14-9-10-7-4-5-8-20-10/h10,14H,3-9H2,1-2H3.
What are the key properties of 1-methyl-4-nitro-3-propyl-N-(thian-2-ylmethyl)pyrazol-5-amine?
1-methyl-4-nitro-3-propyl-N-(thian-2-ylmethyl)pyrazol-5-amine has a molecular weight of 298.41 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-3-propyl-N-(thian-2-ylmethyl)pyrazol-5-amine is sourced from PubChem (CID 80613152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).