1-[2-(2-ethylpyrazol-3-yl)-5-nitrophenyl]-N-methylmethanamine;hydrochloride

C13H17ClN4O2 — CID 162305249

IUPAC1-[2-(2-ethylpyrazol-3-yl)-5-nitrophenyl]-N-methylmethanamine;hydrochloride
SMILESCCn1nccc1-c1ccc([N+](=O)[O-])cc1CNC.Cl
InChIInChI=1S/C13H16N4O2.ClH/c1-3-16-13(6-7-15-16)12-5-4-11(17(18)19)8-10(12)9-14-2;/h4-8,14H,3,9H2,1-2H3;1H
InChIKeyFEDPWYJBKLQCNE-UHFFFAOYSA-N
MW296.76 g/mol
LogP2.62
Rot. Bonds5

About 1-[2-(2-ethylpyrazol-3-yl)-5-nitrophenyl]-N-methylmethanamine;hydrochloride

1-[2-(2-ethylpyrazol-3-yl)-5-nitrophenyl]-N-methylmethanamine;hydrochloride (PubChem CID 162305249) has the molecular formula C13H17ClN4O2 and a molecular weight of 296.76 g/mol. Its IUPAC name is 1-[2-(2-ethylpyrazol-3-yl)-5-nitrophenyl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[2-(2-ethylpyrazol-3-yl)-5-nitrophenyl]-N-methylmethanamine;hydrochloride
PubChem CID162305249
Molecular FormulaC13H17ClN4O2
Molecular Weight296.76 g/mol
Exact Mass296.10
IUPAC Name1-[2-(2-ethylpyrazol-3-yl)-5-nitrophenyl]-N-methylmethanamine;hydrochloride
SMILESCCn1nccc1-c1ccc([N+](=O)[O-])cc1CNC.Cl
InChIInChI=1S/C13H16N4O2.ClH/c1-3-16-13(6-7-15-16)12-5-4-11(17(18)19)8-10(12)9-14-2;/h4-8,14H,3,9H2,1-2H3;1H
InChIKeyFEDPWYJBKLQCNE-UHFFFAOYSA-N
XLogP2.62
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 52.62
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

1-[3-(2-ethylpyrazol-3-yl)-4-methylphenyl]-N-methylmethanamine
CID 105408840
1-(2-fluoro-5-nitrophenyl)-N-methylmethanamine
CID 82669041
1-(2-bromo-5-nitrophenyl)-N-methylmethanamine
CID 59315032
1-ethyl-3-(methylaminomethyl)-6-(3-nitrophenyl)pyridin-2-one
CID 82517103
1-[5-chloro-2-(2-methylpyrazol-3-yl)phenyl]-N-methylmethanamine
CID 66160906
2-[(2-ethylpyrazol-3-yl)amino]-4-nitrobenzoic acid
CID 21217705
N-methyl-1-[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methanamine
CID 60889775
N-(2-chloro-5-nitrophenyl)-2-ethylpyrazole-3-carboxamide
CID 19475346
7-nitropyrazolo[1,5-b]isoindol-5-one
CID 102077190
2-ethyl-N-(3-nitrophenyl)pyrazole-3-carboxamide
CID 19578896
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
2-bromo-4-nitro-N-[(2-propylpyrazol-3-yl)methyl]aniline
CID 114555390

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethylpyrazol-3-yl)-5-nitrophenyl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[2-(2-ethylpyrazol-3-yl)-5-nitrophenyl]-N-methylmethanamine;hydrochloride (CID 162305249) is 1-[2-(2-ethylpyrazol-3-yl)-5-nitrophenyl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[2-(2-ethylpyrazol-3-yl)-5-nitrophenyl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[2-(2-ethylpyrazol-3-yl)-5-nitrophenyl]-N-methylmethanamine;hydrochloride is CCn1nccc1-c1ccc([N+](=O)[O-])cc1CNC.Cl.
What is the InChIKey of 1-[2-(2-ethylpyrazol-3-yl)-5-nitrophenyl]-N-methylmethanamine;hydrochloride?
The InChIKey is FEDPWYJBKLQCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2.ClH/c1-3-16-13(6-7-15-16)12-5-4-11(17(18)19)8-10(12)9-14-2;/h4-8,14H,3,9H2,1-2H3;1H.
What are the key properties of 1-[2-(2-ethylpyrazol-3-yl)-5-nitrophenyl]-N-methylmethanamine;hydrochloride?
1-[2-(2-ethylpyrazol-3-yl)-5-nitrophenyl]-N-methylmethanamine;hydrochloride has a molecular weight of 296.76 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethylpyrazol-3-yl)-5-nitrophenyl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 162305249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).