1-(3-methylbut-2-enyl)-4-nitropyrazol-5-amine

C8H12N4O2 — CID 130674327

IUPAC1-(3-methylbut-2-enyl)-4-nitropyrazol-5-amine
SMILESCC(C)=CCn1ncc([N+](=O)[O-])c1N
InChIInChI=1S/C8H12N4O2/c1-6(2)3-4-11-8(9)7(5-10-11)12(13)14/h3,5H,4,9H2,1-2H3
InChIKeyGCIWEBKUMTXBMJ-UHFFFAOYSA-N
MW196.21 g/mol
LogP1.34
Rot. Bonds3

About 1-(3-methylbut-2-enyl)-4-nitropyrazol-5-amine

1-(3-methylbut-2-enyl)-4-nitropyrazol-5-amine (PubChem CID 130674327) has the molecular formula C8H12N4O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is 1-(3-methylbut-2-enyl)-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name1-(3-methylbut-2-enyl)-4-nitropyrazol-5-amine
PubChem CID130674327
Molecular FormulaC8H12N4O2
Molecular Weight196.21 g/mol
Exact Mass196.10
IUPAC Name1-(3-methylbut-2-enyl)-4-nitropyrazol-5-amine
SMILESCC(C)=CCn1ncc([N+](=O)[O-])c1N
InChIInChI=1S/C8H12N4O2/c1-6(2)3-4-11-8(9)7(5-10-11)12(13)14/h3,5H,4,9H2,1-2H3
InChIKeyGCIWEBKUMTXBMJ-UHFFFAOYSA-N
XLogP1.34
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

4-nitro-1-propylpyrazol-5-amine;1-propylpyrazole-4,5-diamine
CID 160635766
ethyl 5-amino-4-nitropyrazole-1-carboxylate
CID 171982552
5-ethyl-1-methyl-4-nitropyrazole
CID 154882110
1-[[4-(difluoromethyl)phenyl]methyl]-4-nitropyrazol-5-amine
CID 115524195
2-(5-amino-4-nitropyrazol-1-yl)-N-cyclooctylacetamide
CID 99619640
4-nitro-1-(oxan-3-ylmethyl)pyrazol-5-amine
CID 63741815
2-amino-1-(1-methyl-4-nitropyrazol-5-yl)ethanol
CID 83443085
1-[(2-bromo-5-chlorophenyl)methyl]-4-nitropyrazol-5-amine
CID 66157629
5-methyl-1-(2-methylpropyl)-4-nitropyrazole
CID 23088343
1-[[3-(difluoromethyl)phenyl]methyl]-4-nitropyrazol-5-amine
CID 115526732
3-[(5-amino-4-nitropyrazol-1-yl)methyl]benzonitrile
CID 75440501
methyl 2-(1-methyl-4-nitropyrazol-5-yl)acetate
CID 86713803

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-2-enyl)-4-nitropyrazol-5-amine?
The IUPAC name of 1-(3-methylbut-2-enyl)-4-nitropyrazol-5-amine (CID 130674327) is 1-(3-methylbut-2-enyl)-4-nitropyrazol-5-amine.
What is the SMILES notation for 1-(3-methylbut-2-enyl)-4-nitropyrazol-5-amine?
The canonical SMILES for 1-(3-methylbut-2-enyl)-4-nitropyrazol-5-amine is CC(C)=CCn1ncc([N+](=O)[O-])c1N.
What is the InChIKey of 1-(3-methylbut-2-enyl)-4-nitropyrazol-5-amine?
The InChIKey is GCIWEBKUMTXBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2/c1-6(2)3-4-11-8(9)7(5-10-11)12(13)14/h3,5H,4,9H2,1-2H3.
What are the key properties of 1-(3-methylbut-2-enyl)-4-nitropyrazol-5-amine?
1-(3-methylbut-2-enyl)-4-nitropyrazol-5-amine has a molecular weight of 196.21 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-2-enyl)-4-nitropyrazol-5-amine is sourced from PubChem (CID 130674327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).