N-[(5-nitrothiophen-3-yl)methyl]-1-pyrazol-1-ylpropan-2-amine

C11H14N4O2S — CID 60812094

IUPACN-[(5-nitrothiophen-3-yl)methyl]-1-pyrazol-1-ylpropan-2-amine
SMILESCC(Cn1cccn1)NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N4O2S/c1-9(7-14-4-2-3-13-14)12-6-10-5-11(15(16)17)18-8-10/h2-5,8-9,12H,6-7H2,1H3
InChIKeyOTYBQHOYAMKUSN-UHFFFAOYSA-N
MW266.33 g/mol
LogP2.03
Rot. Bonds6

About N-[(5-nitrothiophen-3-yl)methyl]-1-pyrazol-1-ylpropan-2-amine

N-[(5-nitrothiophen-3-yl)methyl]-1-pyrazol-1-ylpropan-2-amine (PubChem CID 60812094) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is N-[(5-nitrothiophen-3-yl)methyl]-1-pyrazol-1-ylpropan-2-amine.

Molecular Properties

Compound NameN-[(5-nitrothiophen-3-yl)methyl]-1-pyrazol-1-ylpropan-2-amine
PubChem CID60812094
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC NameN-[(5-nitrothiophen-3-yl)methyl]-1-pyrazol-1-ylpropan-2-amine
SMILESCC(Cn1cccn1)NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N4O2S/c1-9(7-14-4-2-3-13-14)12-6-10-5-11(15(16)17)18-8-10/h2-5,8-9,12H,6-7H2,1H3
InChIKeyOTYBQHOYAMKUSN-UHFFFAOYSA-N
XLogP2.03
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 52.03
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-[(5-nitrothiophen-3-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazol-4-amine
CID 75514822
4-methyl-1-(3-nitrothiophen-2-yl)-1H-pyrazole
CID 68787041
N-[(1-methylpyrazol-4-yl)methyl]thiophen-2-amine
CID 174903168
N-[(1-methylpyrazol-3-yl)methyl]-1-thiophen-3-ylmethanamine
CID 19626483
N-[(1-ethylpyrazol-3-yl)methyl]-1-thiophen-3-ylmethanamine
CID 19626496
N-[(2-methylpyrazol-3-yl)methyl]-1-thiophen-3-ylmethanamine
CID 19626587
N-[(2-ethylpyrazol-3-yl)methyl]-1-thiophen-3-ylmethanamine
CID 19626600
1-methyl-N-(thiophen-3-ylmethyl)-1H-pyrazol-4-amine
CID 19626717
1,3-dimethyl-N-(thiophen-3-ylmethyl)pyrazol-4-amine
CID 19626756
1,5-dimethyl-N-(thiophen-3-ylmethyl)pyrazol-4-amine
CID 19626769
1-ethyl-N-[(thiophen-3-yl)methyl]-1H-pyrazol-4-amine
CID 19626782
1-ethyl-3-methyl-N-(thiophen-3-ylmethyl)pyrazol-4-amine
CID 19626821

Frequently Asked Questions

What is the IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]-1-pyrazol-1-ylpropan-2-amine?
The IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]-1-pyrazol-1-ylpropan-2-amine (CID 60812094) is N-[(5-nitrothiophen-3-yl)methyl]-1-pyrazol-1-ylpropan-2-amine.
What is the SMILES notation for N-[(5-nitrothiophen-3-yl)methyl]-1-pyrazol-1-ylpropan-2-amine?
The canonical SMILES for N-[(5-nitrothiophen-3-yl)methyl]-1-pyrazol-1-ylpropan-2-amine is CC(Cn1cccn1)NCc1csc([N+](=O)[O-])c1.
What is the InChIKey of N-[(5-nitrothiophen-3-yl)methyl]-1-pyrazol-1-ylpropan-2-amine?
The InChIKey is OTYBQHOYAMKUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-9(7-14-4-2-3-13-14)12-6-10-5-11(15(16)17)18-8-10/h2-5,8-9,12H,6-7H2,1H3.
What are the key properties of N-[(5-nitrothiophen-3-yl)methyl]-1-pyrazol-1-ylpropan-2-amine?
N-[(5-nitrothiophen-3-yl)methyl]-1-pyrazol-1-ylpropan-2-amine has a molecular weight of 266.33 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitrothiophen-3-yl)methyl]-1-pyrazol-1-ylpropan-2-amine is sourced from PubChem (CID 60812094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).