1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-amine

C8H14N4O2 — CID 102689139

IUPAC1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-amine
SMILESCc1nn(CC(C)N)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H14N4O2/c1-5(9)4-11-7(3)8(12(13)14)6(2)10-11/h5H,4,9H2,1-3H3
InChIKeyXJJNLZNYHNVEKC-UHFFFAOYSA-N
MW198.23 g/mol
LogP0.76
Rot. Bonds3

About 1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-amine

1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-amine (PubChem CID 102689139) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is 1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-amine.

Molecular Properties

Compound Name1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-amine
PubChem CID102689139
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Name1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-amine
SMILESCc1nn(CC(C)N)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H14N4O2/c1-5(9)4-11-7(3)8(12(13)14)6(2)10-11/h5H,4,9H2,1-3H3
InChIKeyXJJNLZNYHNVEKC-UHFFFAOYSA-N
XLogP0.76
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 50.76
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'}

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Related Compounds

1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol
CID 60878381
2-amino-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 64581687
1-(3-bromo-2-methylpropyl)-3,5-dimethyl-4-nitropyrazole
CID 64996121
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetaldehyde
CID 45157282
(1S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylethanol
CID 40808608
4-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]butan-2-ol
CID 64912073
3-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]propane-1,2-diol
CID 66168892
2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]propane-1,3-diol
CID 65313152
1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(pentan-3-ylamino)propan-2-ol
CID 63944874
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride
CID 83813704
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N'-hydroxyethanimidamide
CID 51852290

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-amine?
The IUPAC name of 1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-amine (CID 102689139) is 1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-amine.
What is the SMILES notation for 1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-amine?
The canonical SMILES for 1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-amine is Cc1nn(CC(C)N)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-amine?
The InChIKey is XJJNLZNYHNVEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-5(9)4-11-7(3)8(12(13)14)6(2)10-11/h5H,4,9H2,1-3H3.
What are the key properties of 1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-amine?
1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-amine has a molecular weight of 198.23 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-amine is sourced from PubChem (CID 102689139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).