N-ethyl-3-methyl-4-nitro-1-phenylpyrazol-5-amine

C12H14N4O2 — CID 2802412

IUPACN-ethyl-3-methyl-4-nitro-1-phenylpyrazol-5-amine
SMILESCCNc1c([N+](=O)[O-])c(C)nn1-c1ccccc1
InChIInChI=1S/C12H14N4O2/c1-3-13-12-11(16(17)18)9(2)14-15(12)10-7-5-4-6-8-10/h4-8,13H,3H2,1-2H3
InChIKeyUGWHJJOJNYOPOV-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.52
Rot. Bonds4

About N-ethyl-3-methyl-4-nitro-1-phenylpyrazol-5-amine

N-ethyl-3-methyl-4-nitro-1-phenylpyrazol-5-amine (PubChem CID 2802412) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-ethyl-3-methyl-4-nitro-1-phenylpyrazol-5-amine.

Molecular Properties

Compound NameN-ethyl-3-methyl-4-nitro-1-phenylpyrazol-5-amine
PubChem CID2802412
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC NameN-ethyl-3-methyl-4-nitro-1-phenylpyrazol-5-amine
SMILESCCNc1c([N+](=O)[O-])c(C)nn1-c1ccccc1
InChIInChI=1S/C12H14N4O2/c1-3-13-12-11(16(17)18)9(2)14-15(12)10-7-5-4-6-8-10/h4-8,13H,3H2,1-2H3
InChIKeyUGWHJJOJNYOPOV-UHFFFAOYSA-N
XLogP2.52
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.52
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-(1,3-dimethyl-4-nitropyrazol-5-yl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine
CID 75379724
N-benzyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013296
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-methyl-4-nitro-1-phenylpyrazol-5-amine
CID 14833417
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-1-phenylethanol
CID 66013564
1,3-dimethyl-4-nitro-N-(3-pyrazol-1-ylpropyl)pyrazol-5-amine
CID 115602277
N-benzyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66016746
3,5-dimethyl-1-(2-methylphenyl)-4-nitropyrazole
CID 50887934
N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013299
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-(4-phenylphenyl)ethanol
CID 133477133
1,3-dimethyl-4-nitro-N-[(2-phenoxyphenyl)methyl]pyrazol-5-amine
CID 71883178
1-ethyl-3-methyl-N-[(3-methylphenyl)methyl]-4-nitropyrazol-5-amine
CID 66011614
1,3-dimethyl-4-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyrazol-5-amine
CID 133365455

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-4-nitro-1-phenylpyrazol-5-amine?
The IUPAC name of N-ethyl-3-methyl-4-nitro-1-phenylpyrazol-5-amine (CID 2802412) is N-ethyl-3-methyl-4-nitro-1-phenylpyrazol-5-amine.
What is the SMILES notation for N-ethyl-3-methyl-4-nitro-1-phenylpyrazol-5-amine?
The canonical SMILES for N-ethyl-3-methyl-4-nitro-1-phenylpyrazol-5-amine is CCNc1c([N+](=O)[O-])c(C)nn1-c1ccccc1.
What is the InChIKey of N-ethyl-3-methyl-4-nitro-1-phenylpyrazol-5-amine?
The InChIKey is UGWHJJOJNYOPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-3-13-12-11(16(17)18)9(2)14-15(12)10-7-5-4-6-8-10/h4-8,13H,3H2,1-2H3.
What are the key properties of N-ethyl-3-methyl-4-nitro-1-phenylpyrazol-5-amine?
N-ethyl-3-methyl-4-nitro-1-phenylpyrazol-5-amine has a molecular weight of 246.27 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-4-nitro-1-phenylpyrazol-5-amine is sourced from PubChem (CID 2802412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).