3-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)-propan-2-ylamino]propan-1-ol

C13H24N4O3 — CID 66028026

IUPAC3-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)-propan-2-ylamino]propan-1-ol
SMILESCCCn1nc(C)c([N+](=O)[O-])c1N(CCCO)C(C)C
InChIInChI=1S/C13H24N4O3/c1-5-7-16-13(12(17(19)20)11(4)14-16)15(10(2)3)8-6-9-18/h10,18H,5-9H2,1-4H3
InChIKeyALBKRQSRURLNTH-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.11
Rot. Bonds8

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

3-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)-propan-2-ylamino]propan-1-ol (PubChem CID 66028026) has the molecular formula C13H24N4O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)-propan-2-ylamino]propan-1-ol.

Molecular Properties

Compound Name3-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)-propan-2-ylamino]propan-1-ol
PubChem CID66028026
Molecular FormulaC13H24N4O3
Molecular Weight284.36 g/mol
Exact Mass284.18
IUPAC Name3-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)-propan-2-ylamino]propan-1-ol
SMILESCCCn1nc(C)c([N+](=O)[O-])c1N(CCCO)C(C)C
InChIInChI=1S/C13H24N4O3/c1-5-7-16-13(12(17(19)20)11(4)14-16)15(10(2)3)8-6-9-18/h10,18H,5-9H2,1-4H3
InChIKeyALBKRQSRURLNTH-UHFFFAOYSA-N
XLogP2.11
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[butyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanol
CID 66028607
2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)-propylamino]ethanol
CID 66028416
3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid
CID 66012315
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-pentan-3-ylamino]ethanol
CID 66011281
5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-methylamino]pentan-1-ol
CID 107203493
2-[butyl-(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol
CID 61448439
3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propanenitrile
CID 66012520
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-propan-2-ylamino]acetic acid
CID 60828547
ethyl 3-methyl-4-nitro-1-propylpyrazole-5-carboxylate
CID 71650999
5-(3-chlorobutan-2-yl)-3-methyl-4-nitro-1-propylpyrazole
CID 66028056
3-[ethyl-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]butanoic acid
CID 66012570
3-[cyclobutyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]propan-1-ol
CID 102868572

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)-propan-2-ylamino]propan-1-ol?
The IUPAC name of 3-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)-propan-2-ylamino]propan-1-ol (CID 66028026) is 3-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)-propan-2-ylamino]propan-1-ol.
What is the SMILES notation for 3-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)-propan-2-ylamino]propan-1-ol?
The canonical SMILES for 3-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)-propan-2-ylamino]propan-1-ol is CCCn1nc(C)c([N+](=O)[O-])c1N(CCCO)C(C)C.
What is the InChIKey of 3-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)-propan-2-ylamino]propan-1-ol?
The InChIKey is ALBKRQSRURLNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O3/c1-5-7-16-13(12(17(19)20)11(4)14-16)15(10(2)3)8-6-9-18/h10,18H,5-9H2,1-4H3.
What are the key properties of 3-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)-propan-2-ylamino]propan-1-ol?
3-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)-propan-2-ylamino]propan-1-ol has a molecular weight of 284.36 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)-propan-2-ylamino]propan-1-ol is sourced from PubChem (CID 66028026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).