N-but-3-yn-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine

C9H12N4O2 — CID 114382971

IUPACN-but-3-yn-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESC#CC(C)Nc1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C9H12N4O2/c1-5-6(2)10-9-8(13(14)15)7(3)11-12(9)4/h1,6,10H,2-4H3
InChIKeyIFUUHSAISJTNEP-UHFFFAOYSA-N
MW208.22 g/mol
LogP1.07
Rot. Bonds3

About N-but-3-yn-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine

N-but-3-yn-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine (PubChem CID 114382971) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is N-but-3-yn-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-but-3-yn-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine
PubChem CID114382971
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC NameN-but-3-yn-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESC#CC(C)Nc1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C9H12N4O2/c1-5-6(2)10-9-8(13(14)15)7(3)11-12(9)4/h1,6,10H,2-4H3
InChIKeyIFUUHSAISJTNEP-UHFFFAOYSA-N
XLogP1.07
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 51.07
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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Related Compounds

N-but-3-yn-2-yl-1-ethyl-3-methyl-4-nitropyrazol-5-amine
CID 114417991
1-N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,1-diamine
CID 139771367
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-N-methylpropanamide
CID 54950283
N-[1-(3,4-difluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 47037655
N-but-3-yn-2-yl-3-methyl-5-nitroimidazol-4-amine
CID 114382927
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutanamide
CID 106346089
(1,3-dimethyl-4-nitropyrazol-5-yl)hydrazine
CID 3537257
N-heptan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine
CID 54950632
N-(1-methoxy-3-methylbutan-2-yl)-1,3-dimethyl-4-nitropyrazol-5-amine
CID 65047948
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 78961641
1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-2-ol
CID 115644085
1-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913295

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-but-3-yn-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine (CID 114382971) is N-but-3-yn-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-but-3-yn-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-but-3-yn-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine is C#CC(C)Nc1c([N+](=O)[O-])c(C)nn1C.
What is the InChIKey of N-but-3-yn-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine?
The InChIKey is IFUUHSAISJTNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2/c1-5-6(2)10-9-8(13(14)15)7(3)11-12(9)4/h1,6,10H,2-4H3.
What are the key properties of N-but-3-yn-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine?
N-but-3-yn-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine has a molecular weight of 208.22 g/mol, XLogP of 1.07, 3 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-1,3-dimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 114382971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).