1,3-dimethyl-4-nitro-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]pyrazol-5-amine

C14H14N4O2S2 — CID 4305683

IUPAC1,3-dimethyl-4-nitro-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]pyrazol-5-amine
SMILESCc1nn(C)c(NCc2ccc(-c3cccs3)s2)c1[N+](=O)[O-]
InChIInChI=1S/C14H14N4O2S2/c1-9-13(18(19)20)14(17(2)16-9)15-8-10-5-6-12(22-10)11-4-3-7-21-11/h3-7,15H,8H2,1-2H3
InChIKeyFRQPWTXXDABLQI-UHFFFAOYSA-N
MW334.43 g/mol
LogP4.04
Rot. Bonds5

About 1,3-dimethyl-4-nitro-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]pyrazol-5-amine

1,3-dimethyl-4-nitro-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]pyrazol-5-amine (PubChem CID 4305683) has the molecular formula C14H14N4O2S2 and a molecular weight of 334.43 g/mol. Its IUPAC name is 1,3-dimethyl-4-nitro-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]pyrazol-5-amine.

Molecular Properties

Compound Name1,3-dimethyl-4-nitro-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]pyrazol-5-amine
PubChem CID4305683
Molecular FormulaC14H14N4O2S2
Molecular Weight334.43 g/mol
Exact Mass334.06
IUPAC Name1,3-dimethyl-4-nitro-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]pyrazol-5-amine
SMILESCc1nn(C)c(NCc2ccc(-c3cccs3)s2)c1[N+](=O)[O-]
InChIInChI=1S/C14H14N4O2S2/c1-9-13(18(19)20)14(17(2)16-9)15-8-10-5-6-12(22-10)11-4-3-7-21-11/h3-7,15H,8H2,1-2H3
InChIKeyFRQPWTXXDABLQI-UHFFFAOYSA-N
XLogP4.04
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1,3-dimethyl-4-nitro-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]pyrazol-5-amine?
The IUPAC name of 1,3-dimethyl-4-nitro-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]pyrazol-5-amine (CID 4305683) is 1,3-dimethyl-4-nitro-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]pyrazol-5-amine.
What is the SMILES notation for 1,3-dimethyl-4-nitro-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]pyrazol-5-amine?
The canonical SMILES for 1,3-dimethyl-4-nitro-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]pyrazol-5-amine is Cc1nn(C)c(NCc2ccc(-c3cccs3)s2)c1[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-4-nitro-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]pyrazol-5-amine?
The InChIKey is FRQPWTXXDABLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S2/c1-9-13(18(19)20)14(17(2)16-9)15-8-10-5-6-12(22-10)11-4-3-7-21-11/h3-7,15H,8H2,1-2H3.
What are the key properties of 1,3-dimethyl-4-nitro-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]pyrazol-5-amine?
1,3-dimethyl-4-nitro-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]pyrazol-5-amine has a molecular weight of 334.43 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-nitro-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]pyrazol-5-amine is sourced from PubChem (CID 4305683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).