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

C10H12N4O2S — CID 54951387

IUPACN-[(5-nitrothiophen-3-yl)methyl]-2-pyrazol-1-ylethanamine
SMILESO=[N+]([O-])c1cc(CNCCn2cccn2)cs1
InChIInChI=1S/C10H12N4O2S/c15-14(16)10-6-9(8-17-10)7-11-3-5-13-4-1-2-12-13/h1-2,4,6,8,11H,3,5,7H2
InChIKeyRDMQBQNYPCCYNC-UHFFFAOYSA-N
MW252.30 g/mol
LogP1.64
Rot. Bonds6

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

N-[(5-nitrothiophen-3-yl)methyl]-2-pyrazol-1-ylethanamine (PubChem CID 54951387) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is N-[(5-nitrothiophen-3-yl)methyl]-2-pyrazol-1-ylethanamine.

Molecular Properties

Compound NameN-[(5-nitrothiophen-3-yl)methyl]-2-pyrazol-1-ylethanamine
PubChem CID54951387
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC NameN-[(5-nitrothiophen-3-yl)methyl]-2-pyrazol-1-ylethanamine
SMILESO=[N+]([O-])c1cc(CNCCn2cccn2)cs1
InChIInChI=1S/C10H12N4O2S/c15-14(16)10-6-9(8-17-10)7-11-3-5-13-4-1-2-12-13/h1-2,4,6,8,11H,3,5,7H2
InChIKeyRDMQBQNYPCCYNC-UHFFFAOYSA-N
XLogP1.64
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
1-{5-nitro-2-thienyl}-1H-pyrazole
CID 901424
4-methyl-1-(3-nitrothiophen-2-yl)-1H-pyrazole
CID 68787041
(2-Pyrazol-1-ylthiophen-3-yl)methanamine
CID 146189770
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
1,3-dimethyl-N-(thiophen-3-ylmethyl)pyrazol-4-amine
CID 19626756
1,5-dimethyl-N-(thiophen-3-ylmethyl)pyrazol-4-amine
CID 19626769
1-ethyl-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]-2-pyrazol-1-ylethanamine?
The IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]-2-pyrazol-1-ylethanamine (CID 54951387) is N-[(5-nitrothiophen-3-yl)methyl]-2-pyrazol-1-ylethanamine.
What is the SMILES notation for N-[(5-nitrothiophen-3-yl)methyl]-2-pyrazol-1-ylethanamine?
The canonical SMILES for N-[(5-nitrothiophen-3-yl)methyl]-2-pyrazol-1-ylethanamine is O=[N+]([O-])c1cc(CNCCn2cccn2)cs1.
What is the InChIKey of N-[(5-nitrothiophen-3-yl)methyl]-2-pyrazol-1-ylethanamine?
The InChIKey is RDMQBQNYPCCYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c15-14(16)10-6-9(8-17-10)7-11-3-5-13-4-1-2-12-13/h1-2,4,6,8,11H,3,5,7H2.
What are the key properties of N-[(5-nitrothiophen-3-yl)methyl]-2-pyrazol-1-ylethanamine?
N-[(5-nitrothiophen-3-yl)methyl]-2-pyrazol-1-ylethanamine has a molecular weight of 252.30 g/mol, XLogP of 1.64, 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]-2-pyrazol-1-ylethanamine is sourced from PubChem (CID 54951387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).