1-(1-methylpyrazol-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine

C10H12N4O2S — CID 113375105

IUPAC1-(1-methylpyrazol-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
SMILESCn1ccc(CNCc2ccc([N+](=O)[O-])s2)n1
InChIInChI=1S/C10H12N4O2S/c1-13-5-4-8(12-13)6-11-7-9-2-3-10(17-9)14(15)16/h2-5,11H,6-7H2,1H3
InChIKeyHIVJNNPPQCJBMI-UHFFFAOYSA-N
MW252.30 g/mol
LogP1.68
Rot. Bonds5

About 1-(1-methylpyrazol-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine

1-(1-methylpyrazol-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine (PubChem CID 113375105) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 1-(1-methylpyrazol-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1-methylpyrazol-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
PubChem CID113375105
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name1-(1-methylpyrazol-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
SMILESCn1ccc(CNCc2ccc([N+](=O)[O-])s2)n1
InChIInChI=1S/C10H12N4O2S/c1-13-5-4-8(12-13)6-11-7-9-2-3-10(17-9)14(15)16/h2-5,11H,6-7H2,1H3
InChIKeyHIVJNNPPQCJBMI-UHFFFAOYSA-N
XLogP1.68
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.68
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-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 114381467
1-(2-methyl-3-nitrophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
CID 103528033
2-(5-chlorothiophen-2-yl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 103641324
1-(1-methylpyrazol-3-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 103884404
2-[[(1-methylpyrazol-3-yl)methylamino]methyl]thiophen-3-amine
CID 82882024
2-[(1-methylpyrazol-3-yl)methylamino]acetonitrile
CID 82881600
N-ethyl-N-[4-[[(1-methylpyrazol-3-yl)methylamino]methyl]-1,3-thiazol-2-yl]acetamide
CID 82882559
N-[(5-bromofuran-2-yl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 82882116
N-[(5-ethylfuran-2-yl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 82882280
N-(1-methylpyrazol-3-yl)-5-nitrothiophene-2-carboxamide
CID 16796460
N-[(1-methylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135577428
5-methyl-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82873278

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The IUPAC name of 1-(1-methylpyrazol-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine (CID 113375105) is 1-(1-methylpyrazol-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(1-methylpyrazol-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The canonical SMILES for 1-(1-methylpyrazol-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine is Cn1ccc(CNCc2ccc([N+](=O)[O-])s2)n1.
What is the InChIKey of 1-(1-methylpyrazol-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The InChIKey is HIVJNNPPQCJBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c1-13-5-4-8(12-13)6-11-7-9-2-3-10(17-9)14(15)16/h2-5,11H,6-7H2,1H3.
What are the key properties of 1-(1-methylpyrazol-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
1-(1-methylpyrazol-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine has a molecular weight of 252.30 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine is sourced from PubChem (CID 113375105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).