N-(1-benzyl-4-methylpyrrolidin-3-yl)-3-ethyl-1-methyl-4-nitropyrazol-5-amine

C18H25N5O2 — CID 133473307

IUPACN-(1-benzyl-4-methylpyrrolidin-3-yl)-3-ethyl-1-methyl-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(NC2CN(Cc3ccccc3)CC2C)c1[N+](=O)[O-]
InChIInChI=1S/C18H25N5O2/c1-4-15-17(23(24)25)18(21(3)20-15)19-16-12-22(10-13(16)2)11-14-8-6-5-7-9-14/h5-9,13,16,19H,4,10-12H2,1-3H3
InChIKeyVTOJENHMZXZMCB-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.82
Rot. Bonds6

About N-(1-benzyl-4-methylpyrrolidin-3-yl)-3-ethyl-1-methyl-4-nitropyrazol-5-amine

N-(1-benzyl-4-methylpyrrolidin-3-yl)-3-ethyl-1-methyl-4-nitropyrazol-5-amine (PubChem CID 133473307) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is N-(1-benzyl-4-methylpyrrolidin-3-yl)-3-ethyl-1-methyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-(1-benzyl-4-methylpyrrolidin-3-yl)-3-ethyl-1-methyl-4-nitropyrazol-5-amine
PubChem CID133473307
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC NameN-(1-benzyl-4-methylpyrrolidin-3-yl)-3-ethyl-1-methyl-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(NC2CN(Cc3ccccc3)CC2C)c1[N+](=O)[O-]
InChIInChI=1S/C18H25N5O2/c1-4-15-17(23(24)25)18(21(3)20-15)19-16-12-22(10-13(16)2)11-14-8-6-5-7-9-14/h5-9,13,16,19H,4,10-12H2,1-3H3
InChIKeyVTOJENHMZXZMCB-UHFFFAOYSA-N
XLogP2.82
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.82
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

N-benzyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66016746
N-cyclopropyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66014763
3-ethyl-1-methyl-4-nitro-N-(1-phenylpropan-2-yl)pyrazol-5-amine
CID 66016394
3-ethyl-1-methyl-N-(4-methylcyclohexyl)-4-nitropyrazol-5-amine
CID 66014368
N-(1-benzyl-4-methylpyrrolidin-3-yl)-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133473329
N-cyclopentyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66015162
1,3-dimethyl-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)piperidin-4-amine
CID 114504856
[3-[(1-benzyl-4-methylpyrrolidin-3-yl)amino]-4-nitrophenyl]methanol
CID 133473258
3-ethyl-1-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitropyrazol-5-amine
CID 133440571
3-ethyl-1-methyl-4-nitro-N-(2,2,3,3-tetramethylcyclopropyl)pyrazol-5-amine
CID 79362830
N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-methylpiperazin-1-amine
CID 83025580
N-(1-benzyl-4-methylpyrrolidin-3-yl)-2-chloroacetamide
CID 131228607

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-4-methylpyrrolidin-3-yl)-3-ethyl-1-methyl-4-nitropyrazol-5-amine?
The IUPAC name of N-(1-benzyl-4-methylpyrrolidin-3-yl)-3-ethyl-1-methyl-4-nitropyrazol-5-amine (CID 133473307) is N-(1-benzyl-4-methylpyrrolidin-3-yl)-3-ethyl-1-methyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-(1-benzyl-4-methylpyrrolidin-3-yl)-3-ethyl-1-methyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-(1-benzyl-4-methylpyrrolidin-3-yl)-3-ethyl-1-methyl-4-nitropyrazol-5-amine is CCc1nn(C)c(NC2CN(Cc3ccccc3)CC2C)c1[N+](=O)[O-].
What is the InChIKey of N-(1-benzyl-4-methylpyrrolidin-3-yl)-3-ethyl-1-methyl-4-nitropyrazol-5-amine?
The InChIKey is VTOJENHMZXZMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-4-15-17(23(24)25)18(21(3)20-15)19-16-12-22(10-13(16)2)11-14-8-6-5-7-9-14/h5-9,13,16,19H,4,10-12H2,1-3H3.
What are the key properties of N-(1-benzyl-4-methylpyrrolidin-3-yl)-3-ethyl-1-methyl-4-nitropyrazol-5-amine?
N-(1-benzyl-4-methylpyrrolidin-3-yl)-3-ethyl-1-methyl-4-nitropyrazol-5-amine has a molecular weight of 343.43 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-4-methylpyrrolidin-3-yl)-3-ethyl-1-methyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 133473307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).