1-(1,3-dimethylpyrazol-4-yl)-N-[(2-nitrophenyl)methyl]ethanamine

C14H18N4O2 — CID 65196934

IUPAC1-(1,3-dimethylpyrazol-4-yl)-N-[(2-nitrophenyl)methyl]ethanamine
SMILESCc1nn(C)cc1C(C)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O2/c1-10(13-9-17(3)16-11(13)2)15-8-12-6-4-5-7-14(12)18(19)20/h4-7,9-10,15H,8H2,1-3H3
InChIKeyQYHHHQJBFGEPPN-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.49
Rot. Bonds5

About 1-(1,3-dimethylpyrazol-4-yl)-N-[(2-nitrophenyl)methyl]ethanamine

1-(1,3-dimethylpyrazol-4-yl)-N-[(2-nitrophenyl)methyl]ethanamine (PubChem CID 65196934) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrazol-4-yl)-N-[(2-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazol-4-yl)-N-[(2-nitrophenyl)methyl]ethanamine
PubChem CID65196934
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name1-(1,3-dimethylpyrazol-4-yl)-N-[(2-nitrophenyl)methyl]ethanamine
SMILESCc1nn(C)cc1C(C)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O2/c1-10(13-9-17(3)16-11(13)2)15-8-12-6-4-5-7-14(12)18(19)20/h4-7,9-10,15H,8H2,1-3H3
InChIKeyQYHHHQJBFGEPPN-UHFFFAOYSA-N
XLogP2.49
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2-chlorophenyl)methyl]-1-(1,3-dimethylpyrazol-4-yl)ethanamine
CID 63378794
(1R)-N-[(2-nitrophenyl)methyl]-1-phenylethanamine
CID 28564784
1-(1,3-dimethylpyrazol-4-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]ethanamine
CID 19625559
1-(1,3-dimethylpyrazol-4-yl)-N-[2-(2-methylphenyl)ethyl]ethanamine
CID 79763765
N-[(2-ethylphenyl)methyl]-1-(2-nitrophenyl)ethanamine
CID 64681766
1-(1,3-dimethylpyrazol-4-yl)-N-(1H-indol-3-ylmethyl)ethanamine
CID 19626630
N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 43181334
(1R)-N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 28648797
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)ethanamine
CID 115989337
1-(2,4-dichlorophenyl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 43081434
(1S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 83088818
1-(1,3-dimethylpyrazol-4-yl)-N-(furan-2-ylmethyl)ethanamine
CID 19626620

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-N-[(2-nitrophenyl)methyl]ethanamine?
The IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-N-[(2-nitrophenyl)methyl]ethanamine (CID 65196934) is 1-(1,3-dimethylpyrazol-4-yl)-N-[(2-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for 1-(1,3-dimethylpyrazol-4-yl)-N-[(2-nitrophenyl)methyl]ethanamine?
The canonical SMILES for 1-(1,3-dimethylpyrazol-4-yl)-N-[(2-nitrophenyl)methyl]ethanamine is Cc1nn(C)cc1C(C)NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(1,3-dimethylpyrazol-4-yl)-N-[(2-nitrophenyl)methyl]ethanamine?
The InChIKey is QYHHHQJBFGEPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-10(13-9-17(3)16-11(13)2)15-8-12-6-4-5-7-14(12)18(19)20/h4-7,9-10,15H,8H2,1-3H3.
What are the key properties of 1-(1,3-dimethylpyrazol-4-yl)-N-[(2-nitrophenyl)methyl]ethanamine?
1-(1,3-dimethylpyrazol-4-yl)-N-[(2-nitrophenyl)methyl]ethanamine has a molecular weight of 274.32 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylpyrazol-4-yl)-N-[(2-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 65196934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).