1-methyl-N-[(5-nitrothiophen-3-yl)methyl]pyrazol-4-amine

C9H10N4O2S — CID 60812449

IUPAC1-methyl-N-[(5-nitrothiophen-3-yl)methyl]pyrazol-4-amine
SMILESCn1cc(NCc2csc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C9H10N4O2S/c1-12-5-8(4-11-12)10-3-7-2-9(13(14)15)16-6-7/h2,4-6,10H,3H2,1H3
InChIKeyBLALTRYDPUZKRK-UHFFFAOYSA-N
MW238.27 g/mol
LogP2.00
Rot. Bonds4

About 1-methyl-N-[(5-nitrothiophen-3-yl)methyl]pyrazol-4-amine

1-methyl-N-[(5-nitrothiophen-3-yl)methyl]pyrazol-4-amine (PubChem CID 60812449) has the molecular formula C9H10N4O2S and a molecular weight of 238.27 g/mol. Its IUPAC name is 1-methyl-N-[(5-nitrothiophen-3-yl)methyl]pyrazol-4-amine.

Molecular Properties

Compound Name1-methyl-N-[(5-nitrothiophen-3-yl)methyl]pyrazol-4-amine
PubChem CID60812449
Molecular FormulaC9H10N4O2S
Molecular Weight238.27 g/mol
Exact Mass238.05
IUPAC Name1-methyl-N-[(5-nitrothiophen-3-yl)methyl]pyrazol-4-amine
SMILESCn1cc(NCc2csc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C9H10N4O2S/c1-12-5-8(4-11-12)10-3-7-2-9(13(14)15)16-6-7/h2,4-6,10H,3H2,1H3
InChIKeyBLALTRYDPUZKRK-UHFFFAOYSA-N
XLogP2.00
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 52.00
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-N-[(5-nitrothiophen-3-yl)methyl]pyrazol-4-amine?
The IUPAC name of 1-methyl-N-[(5-nitrothiophen-3-yl)methyl]pyrazol-4-amine (CID 60812449) is 1-methyl-N-[(5-nitrothiophen-3-yl)methyl]pyrazol-4-amine.
What is the SMILES notation for 1-methyl-N-[(5-nitrothiophen-3-yl)methyl]pyrazol-4-amine?
The canonical SMILES for 1-methyl-N-[(5-nitrothiophen-3-yl)methyl]pyrazol-4-amine is Cn1cc(NCc2csc([N+](=O)[O-])c2)cn1.
What is the InChIKey of 1-methyl-N-[(5-nitrothiophen-3-yl)methyl]pyrazol-4-amine?
The InChIKey is BLALTRYDPUZKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S/c1-12-5-8(4-11-12)10-3-7-2-9(13(14)15)16-6-7/h2,4-6,10H,3H2,1H3.
What are the key properties of 1-methyl-N-[(5-nitrothiophen-3-yl)methyl]pyrazol-4-amine?
1-methyl-N-[(5-nitrothiophen-3-yl)methyl]pyrazol-4-amine has a molecular weight of 238.27 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(5-nitrothiophen-3-yl)methyl]pyrazol-4-amine is sourced from PubChem (CID 60812449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).