N-benzyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine

C13H16N4O2 — CID 66016746

IUPACN-benzyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O2/c1-3-11-12(17(18)19)13(16(2)15-11)14-9-10-7-5-4-6-8-10/h4-8,14H,3,9H2,1-2H3
InChIKeyUNOUWCFTPASWKS-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.50
Rot. Bonds5

About N-benzyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine

N-benzyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine (PubChem CID 66016746) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N-benzyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-benzyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine
PubChem CID66016746
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC NameN-benzyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O2/c1-3-11-12(17(18)19)13(16(2)15-11)14-9-10-7-5-4-6-8-10/h4-8,14H,3,9H2,1-2H3
InChIKeyUNOUWCFTPASWKS-UHFFFAOYSA-N
XLogP2.50
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.50
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

3-ethyl-N-[(4-imidazol-1-ylphenyl)methyl]-1-methyl-4-nitropyrazol-5-amine
CID 133441516
3-ethyl-1-methyl-4-nitro-N-(1-phenylpropan-2-yl)pyrazol-5-amine
CID 66016394
3-ethyl-1-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitropyrazol-5-amine
CID 133440571
4-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]-N,N-dimethylpyridin-2-amine
CID 133440965
3-ethyl-N-(2-methoxy-2-phenylethyl)-1-methyl-4-nitropyrazol-5-amine
CID 133441187
N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 133441293
N-benzyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013296
4-[2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]ethyl]phenol
CID 66015387
3-ethyl-1-methyl-N-[(3-methyl-4-pyridinyl)methyl]-4-nitropyrazol-5-amine
CID 114701038
3-ethyl-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-methyl-4-nitropyrazol-5-amine
CID 133445796
N-ethyl-N'-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)ethane-1,2-diamine
CID 66015428
3-ethyl-1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-5-amine
CID 66015007

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine?
The IUPAC name of N-benzyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine (CID 66016746) is N-benzyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-benzyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-benzyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine is CCc1nn(C)c(NCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of N-benzyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine?
The InChIKey is UNOUWCFTPASWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-3-11-12(17(18)19)13(16(2)15-11)14-9-10-7-5-4-6-8-10/h4-8,14H,3,9H2,1-2H3.
What are the key properties of N-benzyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine?
N-benzyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine has a molecular weight of 260.30 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 66016746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).