(2R)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-amine

C8H14N4O3 — CID 137407958

IUPAC(2R)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-amine
SMILESCc1[nH]nc(OCC[C@@H](C)N)c1[N+](=O)[O-]
InChIInChI=1S/C8H14N4O3/c1-5(9)3-4-15-8-7(12(13)14)6(2)10-11-8/h5H,3-4,9H2,1-2H3,(H,10,11)/t5-/m1/s1
InChIKeyKGACBBGLAXYJJE-RXMQYKEDSA-N
MW214.22 g/mol
LogP0.74
Rot. Bonds5

About (2R)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-amine

(2R)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-amine (PubChem CID 137407958) has the molecular formula C8H14N4O3 and a molecular weight of 214.22 g/mol. Its IUPAC name is (2R)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-amine.

Molecular Properties

Compound Name(2R)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-amine
PubChem CID137407958
Molecular FormulaC8H14N4O3
Molecular Weight214.22 g/mol
Exact Mass214.11
IUPAC Name(2R)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-amine
SMILESCc1[nH]nc(OCC[C@@H](C)N)c1[N+](=O)[O-]
InChIInChI=1S/C8H14N4O3/c1-5(9)3-4-15-8-7(12(13)14)6(2)10-11-8/h5H,3-4,9H2,1-2H3,(H,10,11)/t5-/m1/s1
InChIKeyKGACBBGLAXYJJE-RXMQYKEDSA-N
XLogP0.74
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.74
H-Bond Donors ≤ 52
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

2,5-dichloro-N-[(2R)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-yl]pyrimidin-4-amine
CID 151678293
4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-imine
CID 155397826
2,5-dichloro-4-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butyl]pyrimidine
CID 159535434
(2R)-4-[5-iodo-4-nitro-1-(oxan-4-yl)pyrazol-3-yl]oxybutan-2-amine
CID 163673318
3-chloro-5-methyl-4-nitro-1H-pyrazole
CID 23256
ethyl 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]acetate
CID 14847074
N-methyl-6-(3-methylbutoxy)-5-nitropyrimidin-4-amine
CID 80858601
4-[(3-nitro-4-pyridinyl)oxy]butan-2-amine
CID 175510532
5-methyl-4-nitro-N-prop-2-enyl-1H-pyrazol-3-amine
CID 3104739
2-(5-methyl-4-nitro-1H-pyrazol-3-yl)propanedioic acid
CID 67556897
5-bromo-2-(3,3-dimethoxypropoxy)-4-methyl-3-nitropyridine
CID 176695412
2-[(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)-propan-2-ylamino]acetic acid
CID 120580798

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-amine?
The IUPAC name of (2R)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-amine (CID 137407958) is (2R)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-amine.
What is the SMILES notation for (2R)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-amine?
The canonical SMILES for (2R)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-amine is Cc1[nH]nc(OCC[C@@H](C)N)c1[N+](=O)[O-].
What is the InChIKey of (2R)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-amine?
The InChIKey is KGACBBGLAXYJJE-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H14N4O3/c1-5(9)3-4-15-8-7(12(13)14)6(2)10-11-8/h5H,3-4,9H2,1-2H3,(H,10,11)/t5-/m1/s1.
What are the key properties of (2R)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-amine?
(2R)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-amine has a molecular weight of 214.22 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-amine is sourced from PubChem (CID 137407958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).