N-[(3-nitrophenyl)methyl]-2-pyrazol-1-ylethanamine

C12H14N4O2 — CID 61069254

IUPACN-[(3-nitrophenyl)methyl]-2-pyrazol-1-ylethanamine
SMILESO=[N+]([O-])c1cccc(CNCCn2cccn2)c1
InChIInChI=1S/C12H14N4O2/c17-16(18)12-4-1-3-11(9-12)10-13-6-8-15-7-2-5-14-15/h1-5,7,9,13H,6,8,10H2
InChIKeyIJGWUVAMFZAXIV-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.58
Rot. Bonds6

About N-[(3-nitrophenyl)methyl]-2-pyrazol-1-ylethanamine

N-[(3-nitrophenyl)methyl]-2-pyrazol-1-ylethanamine (PubChem CID 61069254) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]-2-pyrazol-1-ylethanamine.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]-2-pyrazol-1-ylethanamine
PubChem CID61069254
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC NameN-[(3-nitrophenyl)methyl]-2-pyrazol-1-ylethanamine
SMILESO=[N+]([O-])c1cccc(CNCCn2cccn2)c1
InChIInChI=1S/C12H14N4O2/c17-16(18)12-4-1-3-11(9-12)10-13-6-8-15-7-2-5-14-15/h1-5,7,9,13H,6,8,10H2
InChIKeyIJGWUVAMFZAXIV-UHFFFAOYSA-N
XLogP1.58
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-[(2-pyrazol-1-ylethylamino)methyl]benzamide
CID 61462987
2-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine
CID 2063812
3-ethylsulfonyl-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 65092733
N'-[(3-nitrophenyl)methyl]butane-1,4-diamine
CID 60893430
N-[(3-nitrophenyl)methyl]pent-4-yn-1-amine
CID 115656507
2-(1-methyltetrazol-5-yl)sulfanyl-N-[(3-nitrophenyl)methyl]ethanamine
CID 4719571
2-methyl-1-[(3-nitrophenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111850539
N-[(3-nitrophenyl)methyl]pent-3-yn-1-amine
CID 104806773
N-[(3-nitrophenyl)methyl]hex-5-yn-1-amine
CID 75379599
2-cyclopentyl-N-[(3-nitrophenyl)methyl]ethanamine
CID 60732590
N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 115584875
4-[2-[(3-nitrophenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17294132

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methyl]-2-pyrazol-1-ylethanamine?
The IUPAC name of N-[(3-nitrophenyl)methyl]-2-pyrazol-1-ylethanamine (CID 61069254) is N-[(3-nitrophenyl)methyl]-2-pyrazol-1-ylethanamine.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]-2-pyrazol-1-ylethanamine?
The canonical SMILES for N-[(3-nitrophenyl)methyl]-2-pyrazol-1-ylethanamine is O=[N+]([O-])c1cccc(CNCCn2cccn2)c1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]-2-pyrazol-1-ylethanamine?
The InChIKey is IJGWUVAMFZAXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c17-16(18)12-4-1-3-11(9-12)10-13-6-8-15-7-2-5-14-15/h1-5,7,9,13H,6,8,10H2.
What are the key properties of N-[(3-nitrophenyl)methyl]-2-pyrazol-1-ylethanamine?
N-[(3-nitrophenyl)methyl]-2-pyrazol-1-ylethanamine has a molecular weight of 246.27 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]-2-pyrazol-1-ylethanamine is sourced from PubChem (CID 61069254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).