N-benzyl-3-methyl-4-nitro-1-propylpyrazol-5-amine

C14H18N4O2 — CID 66013296

IUPACN-benzyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NCc1ccccc1
InChIInChI=1S/C14H18N4O2/c1-3-9-17-14(13(18(19)20)11(2)16-17)15-10-12-7-5-4-6-8-12/h4-8,15H,3,9-10H2,1-2H3
InChIKeyUWINNLOYTJCODD-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.12
Rot. Bonds6

About N-benzyl-3-methyl-4-nitro-1-propylpyrazol-5-amine

N-benzyl-3-methyl-4-nitro-1-propylpyrazol-5-amine (PubChem CID 66013296) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is N-benzyl-3-methyl-4-nitro-1-propylpyrazol-5-amine.

Molecular Properties

Compound NameN-benzyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
PubChem CID66013296
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC NameN-benzyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NCc1ccccc1
InChIInChI=1S/C14H18N4O2/c1-3-9-17-14(13(18(19)20)11(2)16-17)15-10-12-7-5-4-6-8-12/h4-8,15H,3,9-10H2,1-2H3
InChIKeyUWINNLOYTJCODD-UHFFFAOYSA-N
XLogP3.12
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.12
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'}

Analyze N-benzyl-3-methyl-4-nitro-1-propylpyrazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-N-[(6-methyl-3-pyridinyl)methyl]-4-nitro-1-propylpyrazol-5-amine
CID 66028960
3-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-1-propylpyrazol-5-amine
CID 82874401
3-methyl-4-nitro-1-propyl-N-(pyridazin-3-ylmethyl)pyrazol-5-amine
CID 106896555
1-ethyl-3-methyl-N-[(3-methylphenyl)methyl]-4-nitropyrazol-5-amine
CID 66011614
N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013299
3-methyl-4-nitro-1-propyl-N-(1H-pyrazol-5-ylmethyl)pyrazol-5-amine
CID 66027020
N-[(5-bromothiophen-2-yl)methyl]-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66029720
1-ethyl-3-methyl-4-nitro-N-(pyridin-3-ylmethyl)pyrazol-5-amine
CID 66011411
3-methyl-N-(2-methylpropyl)-4-nitro-1-propylpyrazol-5-amine
CID 66013105
N-methyl-N'-(3-methyl-4-nitro-1-propylpyrazol-5-yl)ethane-1,2-diamine
CID 66028978
3-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitro-1-propylpyrazol-5-amine
CID 66027788
N-benzyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66016746

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-methyl-4-nitro-1-propylpyrazol-5-amine?
The IUPAC name of N-benzyl-3-methyl-4-nitro-1-propylpyrazol-5-amine (CID 66013296) is N-benzyl-3-methyl-4-nitro-1-propylpyrazol-5-amine.
What is the SMILES notation for N-benzyl-3-methyl-4-nitro-1-propylpyrazol-5-amine?
The canonical SMILES for N-benzyl-3-methyl-4-nitro-1-propylpyrazol-5-amine is CCCn1nc(C)c([N+](=O)[O-])c1NCc1ccccc1.
What is the InChIKey of N-benzyl-3-methyl-4-nitro-1-propylpyrazol-5-amine?
The InChIKey is UWINNLOYTJCODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-3-9-17-14(13(18(19)20)11(2)16-17)15-10-12-7-5-4-6-8-12/h4-8,15H,3,9-10H2,1-2H3.
What are the key properties of N-benzyl-3-methyl-4-nitro-1-propylpyrazol-5-amine?
N-benzyl-3-methyl-4-nitro-1-propylpyrazol-5-amine has a molecular weight of 274.32 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-methyl-4-nitro-1-propylpyrazol-5-amine is sourced from PubChem (CID 66013296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).