N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(5-nitrothiophen-3-yl)methanamine

C12H16N4O2S — CID 112550122

IUPACN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(5-nitrothiophen-3-yl)methanamine
SMILESCCc1nn(C)cc1CNCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N4O2S/c1-3-11-10(7-15(2)14-11)6-13-5-9-4-12(16(17)18)19-8-9/h4,7-8,13H,3,5-6H2,1-2H3
InChIKeyWBGAOWPXITZWLX-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.24
Rot. Bonds6

About N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(5-nitrothiophen-3-yl)methanamine

N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(5-nitrothiophen-3-yl)methanamine (PubChem CID 112550122) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(5-nitrothiophen-3-yl)methanamine.

Molecular Properties

Compound NameN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(5-nitrothiophen-3-yl)methanamine
PubChem CID112550122
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC NameN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(5-nitrothiophen-3-yl)methanamine
SMILESCCc1nn(C)cc1CNCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N4O2S/c1-3-11-10(7-15(2)14-11)6-13-5-9-4-12(16(17)18)19-8-9/h4,7-8,13H,3,5-6H2,1-2H3
InChIKeyWBGAOWPXITZWLX-UHFFFAOYSA-N
XLogP2.24
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.24
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

N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(5-methyl-3-pyridinyl)methanamine
CID 103894058
4-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 114181229
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(4-iodophenyl)methanamine
CID 112668872
N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine
CID 60811272
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)methanamine
CID 112549095
1-(2-bromophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 61402045
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(1-ethylpyrrol-3-yl)methanamine
CID 112668399
1-(5-nitrothiophen-3-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine
CID 104589023
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine
CID 60811398
3-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]phenol
CID 112549452
1-(2-bromo-4,5-dimethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 119123535
1-(4-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 54921137

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(5-nitrothiophen-3-yl)methanamine?
The IUPAC name of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(5-nitrothiophen-3-yl)methanamine (CID 112550122) is N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(5-nitrothiophen-3-yl)methanamine.
What is the SMILES notation for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(5-nitrothiophen-3-yl)methanamine?
The canonical SMILES for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(5-nitrothiophen-3-yl)methanamine is CCc1nn(C)cc1CNCc1csc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(5-nitrothiophen-3-yl)methanamine?
The InChIKey is WBGAOWPXITZWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-3-11-10(7-15(2)14-11)6-13-5-9-4-12(16(17)18)19-8-9/h4,7-8,13H,3,5-6H2,1-2H3.
What are the key properties of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(5-nitrothiophen-3-yl)methanamine?
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(5-nitrothiophen-3-yl)methanamine has a molecular weight of 280.35 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(5-nitrothiophen-3-yl)methanamine is sourced from PubChem (CID 112550122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).