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

C11H20N4O2 — CID 66013299

IUPACN-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
SMILESCCCCNc1c([N+](=O)[O-])c(C)nn1CCC
InChIInChI=1S/C11H20N4O2/c1-4-6-7-12-11-10(15(16)17)9(3)13-14(11)8-5-2/h12H,4-8H2,1-3H3
InChIKeyFSEZRUHTHFFLCF-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.72
Rot. Bonds7

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

N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine (PubChem CID 66013299) has the molecular formula C11H20N4O2 and a molecular weight of 240.31 g/mol. Its IUPAC name is N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine.

Molecular Properties

Compound NameN-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
PubChem CID66013299
Molecular FormulaC11H20N4O2
Molecular Weight240.31 g/mol
Exact Mass240.16
IUPAC NameN-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
SMILESCCCCNc1c([N+](=O)[O-])c(C)nn1CCC
InChIInChI=1S/C11H20N4O2/c1-4-6-7-12-11-10(15(16)17)9(3)13-14(11)8-5-2/h12H,4-8H2,1-3H3
InChIKeyFSEZRUHTHFFLCF-UHFFFAOYSA-N
XLogP2.72
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N'-(3-methyl-4-nitro-1-propylpyrazol-5-yl)ethane-1,2-diamine
CID 66028978
3-methyl-4-nitro-1-propyl-N-(2-pyrrolidin-1-ylethyl)pyrazol-5-amine
CID 66027801
N-(2,3-dimethylbutyl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66029159
3-methyl-N-(2-methylpropyl)-4-nitro-1-propylpyrazol-5-amine
CID 66013105
N-ethyl-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanesulfonamide
CID 106338169
3-methyl-4-nitro-1-propyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazol-5-amine
CID 66028582
3-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitro-1-propylpyrazol-5-amine
CID 66027804
3-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitro-1-propylpyrazol-5-amine
CID 102914171
N-(2-ethylhexyl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 107816609
N-benzyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013296
1-ethyl-3-methyl-4-nitro-N-(3-propoxypropyl)pyrazol-5-amine
CID 82944468
3-methyl-4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1-propylpyrazol-5-amine
CID 106404584

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine?
The IUPAC name of N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine (CID 66013299) is N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine.
What is the SMILES notation for N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine?
The canonical SMILES for N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine is CCCCNc1c([N+](=O)[O-])c(C)nn1CCC.
What is the InChIKey of N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine?
The InChIKey is FSEZRUHTHFFLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2/c1-4-6-7-12-11-10(15(16)17)9(3)13-14(11)8-5-2/h12H,4-8H2,1-3H3.
What are the key properties of N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine?
N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine has a molecular weight of 240.31 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine is sourced from PubChem (CID 66013299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).