2-[4-(4-nitrophenoxy)pyrazol-1-yl]ethanamine;hydrochloride

C11H13ClN4O3 — CID 166174646

IUPAC2-[4-(4-nitrophenoxy)pyrazol-1-yl]ethanamine;hydrochloride
SMILESCl.NCCn1cc(Oc2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C11H12N4O3.ClH/c12-5-6-14-8-11(7-13-14)18-10-3-1-9(2-4-10)15(16)17;/h1-4,7-8H,5-6,12H2;1H
InChIKeyPYXDNICLGNXVMF-UHFFFAOYSA-N
MW284.70 g/mol
LogP1.96
Rot. Bonds5

About 2-[4-(4-nitrophenoxy)pyrazol-1-yl]ethanamine;hydrochloride

2-[4-(4-nitrophenoxy)pyrazol-1-yl]ethanamine;hydrochloride (PubChem CID 166174646) has the molecular formula C11H13ClN4O3 and a molecular weight of 284.70 g/mol. Its IUPAC name is 2-[4-(4-nitrophenoxy)pyrazol-1-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[4-(4-nitrophenoxy)pyrazol-1-yl]ethanamine;hydrochloride
PubChem CID166174646
Molecular FormulaC11H13ClN4O3
Molecular Weight284.70 g/mol
Exact Mass284.07
IUPAC Name2-[4-(4-nitrophenoxy)pyrazol-1-yl]ethanamine;hydrochloride
SMILESCl.NCCn1cc(Oc2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C11H12N4O3.ClH/c12-5-6-14-8-11(7-13-14)18-10-3-1-9(2-4-10)15(16)17;/h1-4,7-8H,5-6,12H2;1H
InChIKeyPYXDNICLGNXVMF-UHFFFAOYSA-N
XLogP1.96
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 51.96
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

2-(4-nitropyrazol-1-yl)ethanamine
CID 7017136
3-[4-(4-methoxyphenoxy)pyrazol-1-yl]propan-1-amine
CID 115055561
4-[2-(4-nitrophenyl)ethoxy]-1-propylpyrazole
CID 116805115
2-[4-(4-nitrophenyl)pyrazol-1-yl]ethyl N,N-dimethylcarbamate
CID 86799222
2-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]ethanamine
CID 138694115
2-[4-(2-bromophenoxy)pyrazol-1-yl]ethanamine
CID 115051835
[5-(4-nitrophenoxy)-3-pyridinyl]methanamine
CID 113469595
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
CID 139816663
2-[4-(5-methylthiophen-2-yl)oxypyrazol-1-yl]ethanamine
CID 117234274
2-nitro-4-(1-propylpyrazol-4-yl)oxybenzoic acid
CID 116800805
2-(1-ethylpyrazol-4-yl)oxy-5-nitrobenzoic acid
CID 116800744
1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]ethanamine
CID 55111052

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-nitrophenoxy)pyrazol-1-yl]ethanamine;hydrochloride?
The IUPAC name of 2-[4-(4-nitrophenoxy)pyrazol-1-yl]ethanamine;hydrochloride (CID 166174646) is 2-[4-(4-nitrophenoxy)pyrazol-1-yl]ethanamine;hydrochloride.
What is the SMILES notation for 2-[4-(4-nitrophenoxy)pyrazol-1-yl]ethanamine;hydrochloride?
The canonical SMILES for 2-[4-(4-nitrophenoxy)pyrazol-1-yl]ethanamine;hydrochloride is Cl.NCCn1cc(Oc2ccc([N+](=O)[O-])cc2)cn1.
What is the InChIKey of 2-[4-(4-nitrophenoxy)pyrazol-1-yl]ethanamine;hydrochloride?
The InChIKey is PYXDNICLGNXVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3.ClH/c12-5-6-14-8-11(7-13-14)18-10-3-1-9(2-4-10)15(16)17;/h1-4,7-8H,5-6,12H2;1H.
What are the key properties of 2-[4-(4-nitrophenoxy)pyrazol-1-yl]ethanamine;hydrochloride?
2-[4-(4-nitrophenoxy)pyrazol-1-yl]ethanamine;hydrochloride has a molecular weight of 284.70 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-nitrophenoxy)pyrazol-1-yl]ethanamine;hydrochloride is sourced from PubChem (CID 166174646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).