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

C12H20N4O2S — CID 80586345

IUPAC3-methyl-4-nitro-1-propyl-N-(thiolan-2-ylmethyl)pyrazol-5-amine
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NCC1CCCS1
InChIInChI=1S/C12H20N4O2S/c1-3-6-15-12(11(16(17)18)9(2)14-15)13-8-10-5-4-7-19-10/h10,13H,3-8H2,1-2H3
InChIKeyCXNCYMBLUVREOX-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.82
Rot. Bonds6

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

3-methyl-4-nitro-1-propyl-N-(thiolan-2-ylmethyl)pyrazol-5-amine (PubChem CID 80586345) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-methyl-4-nitro-1-propyl-N-(thiolan-2-ylmethyl)pyrazol-5-amine.

Molecular Properties

Compound Name3-methyl-4-nitro-1-propyl-N-(thiolan-2-ylmethyl)pyrazol-5-amine
PubChem CID80586345
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name3-methyl-4-nitro-1-propyl-N-(thiolan-2-ylmethyl)pyrazol-5-amine
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NCC1CCCS1
InChIInChI=1S/C12H20N4O2S/c1-3-6-15-12(11(16(17)18)9(2)14-15)13-8-10-5-4-7-19-10/h10,13H,3-8H2,1-2H3
InChIKeyCXNCYMBLUVREOX-UHFFFAOYSA-N
XLogP2.82
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.82
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 3-methyl-4-nitro-1-propyl-N-(thiolan-2-ylmethyl)pyrazol-5-amine?
The IUPAC name of 3-methyl-4-nitro-1-propyl-N-(thiolan-2-ylmethyl)pyrazol-5-amine (CID 80586345) is 3-methyl-4-nitro-1-propyl-N-(thiolan-2-ylmethyl)pyrazol-5-amine.
What is the SMILES notation for 3-methyl-4-nitro-1-propyl-N-(thiolan-2-ylmethyl)pyrazol-5-amine?
The canonical SMILES for 3-methyl-4-nitro-1-propyl-N-(thiolan-2-ylmethyl)pyrazol-5-amine is CCCn1nc(C)c([N+](=O)[O-])c1NCC1CCCS1.
What is the InChIKey of 3-methyl-4-nitro-1-propyl-N-(thiolan-2-ylmethyl)pyrazol-5-amine?
The InChIKey is CXNCYMBLUVREOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-3-6-15-12(11(16(17)18)9(2)14-15)13-8-10-5-4-7-19-10/h10,13H,3-8H2,1-2H3.
What are the key properties of 3-methyl-4-nitro-1-propyl-N-(thiolan-2-ylmethyl)pyrazol-5-amine?
3-methyl-4-nitro-1-propyl-N-(thiolan-2-ylmethyl)pyrazol-5-amine has a molecular weight of 284.38 g/mol, XLogP of 2.82, 6 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-propyl-N-(thiolan-2-ylmethyl)pyrazol-5-amine is sourced from PubChem (CID 80586345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).