1-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanamine

C12H14N4O2 — CID 43209037

IUPAC1-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanamine
SMILESCc1c(C(C)N)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N4O2/c1-8(13)12-7-14-15(9(12)2)10-3-5-11(6-4-10)16(17)18/h3-8H,13H2,1-2H3
InChIKeyFRTYGOULDUHQAM-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.11
Rot. Bonds3

About 1-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanamine

1-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanamine (PubChem CID 43209037) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanamine
PubChem CID43209037
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name1-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanamine
SMILESCc1c(C(C)N)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N4O2/c1-8(13)12-7-14-15(9(12)2)10-3-5-11(6-4-10)16(17)18/h3-8H,13H2,1-2H3
InChIKeyFRTYGOULDUHQAM-UHFFFAOYSA-N
XLogP2.11
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.11
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

[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]methanamine
CID 54945175
1-[5-methyl-1-(2-nitrophenyl)pyrazol-4-yl]ethanamine
CID 43209038
ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 2741473
3-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]-3-oxopropanoic acid
CID 70922323
1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine;hydrochloride
CID 154896679
5-methyl-1-(4-nitrophenyl)pyrazol-3-amine
CID 50999869
1-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)ethanamine
CID 5200441
4-[5-[1-(4-nitrophenyl)tetrazol-5-yl]tetrazol-1-yl]aniline
CID 57134720
5-methyl-1-(4-methylsulfonylphenyl)-4-nitropyrazole
CID 69093432
(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 48837001
(1S)-1-(2,4-dinitrophenyl)ethanamine
CID 54102317
benzyl 1-(4-nitrophenyl)-5-propan-2-ylpyrazole-4-carboxylate
CID 11013987

Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanamine?
The IUPAC name of 1-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanamine (CID 43209037) is 1-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanamine.
What is the SMILES notation for 1-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanamine?
The canonical SMILES for 1-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanamine is Cc1c(C(C)N)cnn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanamine?
The InChIKey is FRTYGOULDUHQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-8(13)12-7-14-15(9(12)2)10-3-5-11(6-4-10)16(17)18/h3-8H,13H2,1-2H3.
What are the key properties of 1-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanamine?
1-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanamine has a molecular weight of 246.27 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanamine is sourced from PubChem (CID 43209037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).