3-[(5-nitro-1H-pyrazol-4-yl)-propan-2-ylamino]propan-1-ol

C9H16N4O3 — CID 114988516

IUPAC3-[(5-nitro-1H-pyrazol-4-yl)-propan-2-ylamino]propan-1-ol
SMILESCC(C)N(CCCO)c1cn[nH]c1[N+](=O)[O-]
InChIInChI=1S/C9H16N4O3/c1-7(2)12(4-3-5-14)8-6-10-11-9(8)13(15)16/h6-7,14H,3-5H2,1-2H3,(H,10,11)
InChIKeyHFWXCZDMZSAIGU-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.92
Rot. Bonds6

About 3-[(5-nitro-1H-pyrazol-4-yl)-propan-2-ylamino]propan-1-ol

3-[(5-nitro-1H-pyrazol-4-yl)-propan-2-ylamino]propan-1-ol (PubChem CID 114988516) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-[(5-nitro-1H-pyrazol-4-yl)-propan-2-ylamino]propan-1-ol.

Molecular Properties

Compound Name3-[(5-nitro-1H-pyrazol-4-yl)-propan-2-ylamino]propan-1-ol
PubChem CID114988516
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC Name3-[(5-nitro-1H-pyrazol-4-yl)-propan-2-ylamino]propan-1-ol
SMILESCC(C)N(CCCO)c1cn[nH]c1[N+](=O)[O-]
InChIInChI=1S/C9H16N4O3/c1-7(2)12(4-3-5-14)8-6-10-11-9(8)13(15)16/h6-7,14H,3-5H2,1-2H3,(H,10,11)
InChIKeyHFWXCZDMZSAIGU-UHFFFAOYSA-N
XLogP0.92
TPSA95.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.92
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

3-[(3-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol
CID 61145730
2-methyl-3-[methyl-(5-nitro-1H-pyrazol-4-yl)amino]propanoic acid
CID 114995663
2-[(5-nitro-1H-pyrazol-4-yl)amino]propan-1-ol
CID 82238092
3-[(3-bromo-5-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol
CID 103519732
2-[(5-nitro-1H-pyrazol-4-yl)-propylamino]acetic acid
CID 114988497
3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 82783889
3-[(5-nitroquinolin-6-yl)-propan-2-ylamino]propan-1-ol
CID 61146074
3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzamide
CID 82995817
3-[(6-amino-4-nitro-2-pyridinyl)-propan-2-ylamino]propan-1-ol
CID 114071132
3-[3-hydroxypropyl(propan-2-yl)amino]pyridine-4-carboxylic acid
CID 105062664
N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]-5-nitrobenzenecarboximidamide
CID 76935068
4-N-propan-2-yl-4-N-propyl-1H-pyrazole-4,5-diamine
CID 82238136

Frequently Asked Questions

What is the IUPAC name of 3-[(5-nitro-1H-pyrazol-4-yl)-propan-2-ylamino]propan-1-ol?
The IUPAC name of 3-[(5-nitro-1H-pyrazol-4-yl)-propan-2-ylamino]propan-1-ol (CID 114988516) is 3-[(5-nitro-1H-pyrazol-4-yl)-propan-2-ylamino]propan-1-ol.
What is the SMILES notation for 3-[(5-nitro-1H-pyrazol-4-yl)-propan-2-ylamino]propan-1-ol?
The canonical SMILES for 3-[(5-nitro-1H-pyrazol-4-yl)-propan-2-ylamino]propan-1-ol is CC(C)N(CCCO)c1cn[nH]c1[N+](=O)[O-].
What is the InChIKey of 3-[(5-nitro-1H-pyrazol-4-yl)-propan-2-ylamino]propan-1-ol?
The InChIKey is HFWXCZDMZSAIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3/c1-7(2)12(4-3-5-14)8-6-10-11-9(8)13(15)16/h6-7,14H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 3-[(5-nitro-1H-pyrazol-4-yl)-propan-2-ylamino]propan-1-ol?
3-[(5-nitro-1H-pyrazol-4-yl)-propan-2-ylamino]propan-1-ol has a molecular weight of 228.25 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-nitro-1H-pyrazol-4-yl)-propan-2-ylamino]propan-1-ol is sourced from PubChem (CID 114988516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).