N-but-3-yn-2-yl-1-ethyl-3-methyl-4-nitropyrazol-5-amine

C10H14N4O2 — CID 114417991

IUPACN-but-3-yn-2-yl-1-ethyl-3-methyl-4-nitropyrazol-5-amine
SMILESC#CC(C)Nc1c([N+](=O)[O-])c(C)nn1CC
InChIInChI=1S/C10H14N4O2/c1-5-7(3)11-10-9(14(15)16)8(4)12-13(10)6-2/h1,7,11H,6H2,2-4H3
InChIKeyMMPJBNURPQRJTO-UHFFFAOYSA-N
MW222.25 g/mol
LogP1.55
Rot. Bonds4

About N-but-3-yn-2-yl-1-ethyl-3-methyl-4-nitropyrazol-5-amine

N-but-3-yn-2-yl-1-ethyl-3-methyl-4-nitropyrazol-5-amine (PubChem CID 114417991) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is N-but-3-yn-2-yl-1-ethyl-3-methyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-but-3-yn-2-yl-1-ethyl-3-methyl-4-nitropyrazol-5-amine
PubChem CID114417991
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC NameN-but-3-yn-2-yl-1-ethyl-3-methyl-4-nitropyrazol-5-amine
SMILESC#CC(C)Nc1c([N+](=O)[O-])c(C)nn1CC
InChIInChI=1S/C10H14N4O2/c1-5-7(3)11-10-9(14(15)16)8(4)12-13(10)6-2/h1,7,11H,6H2,2-4H3
InChIKeyMMPJBNURPQRJTO-UHFFFAOYSA-N
XLogP1.55
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 51.55
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-1-ethyl-3-methyl-4-nitropyrazol-5-amine?
The IUPAC name of N-but-3-yn-2-yl-1-ethyl-3-methyl-4-nitropyrazol-5-amine (CID 114417991) is N-but-3-yn-2-yl-1-ethyl-3-methyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-but-3-yn-2-yl-1-ethyl-3-methyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-but-3-yn-2-yl-1-ethyl-3-methyl-4-nitropyrazol-5-amine is C#CC(C)Nc1c([N+](=O)[O-])c(C)nn1CC.
What is the InChIKey of N-but-3-yn-2-yl-1-ethyl-3-methyl-4-nitropyrazol-5-amine?
The InChIKey is MMPJBNURPQRJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2/c1-5-7(3)11-10-9(14(15)16)8(4)12-13(10)6-2/h1,7,11H,6H2,2-4H3.
What are the key properties of N-but-3-yn-2-yl-1-ethyl-3-methyl-4-nitropyrazol-5-amine?
N-but-3-yn-2-yl-1-ethyl-3-methyl-4-nitropyrazol-5-amine has a molecular weight of 222.25 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-1-ethyl-3-methyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 114417991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).