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

C11H20N4O4 — CID 106186471

IUPAC3-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propan-1-ol
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NC(CO)COC
InChIInChI=1S/C11H20N4O4/c1-4-5-14-11(12-9(6-16)7-19-3)10(15(17)18)8(2)13-14/h9,12,16H,4-7H2,1-3H3
InChIKeyOOFMTOLFZADVLC-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.93
Rot. Bonds8

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

3-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propan-1-ol (PubChem CID 106186471) has the molecular formula C11H20N4O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propan-1-ol
PubChem CID106186471
Molecular FormulaC11H20N4O4
Molecular Weight272.30 g/mol
Exact Mass272.15
IUPAC Name3-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propan-1-ol
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NC(CO)COC
InChIInChI=1S/C11H20N4O4/c1-4-5-14-11(12-9(6-16)7-19-3)10(15(17)18)8(2)13-14/h9,12,16H,4-7H2,1-3H3
InChIKeyOOFMTOLFZADVLC-UHFFFAOYSA-N
XLogP0.93
TPSA102.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]propane-1,3-diol
CID 66012422
4-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid
CID 66012309
2-N-(3-methyl-4-nitro-1-propylpyrazol-5-yl)hexane-1,2-diamine
CID 80704442
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methoxypropanoic acid
CID 81078597
2-ethyl-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butan-1-ol
CID 66027030
4-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]pentanoic acid
CID 66012323
methyl 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-hydroxypropanoate
CID 66012853
3-methyl-N-(2-methylpropyl)-4-nitro-1-propylpyrazol-5-amine
CID 66013105
N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013299
N-(2,3-dimethylbutyl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66029159
3-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitro-1-propylpyrazol-5-amine
CID 102914171
3-methyl-4-nitro-1-propyl-N-[1-(2H-tetrazol-5-yl)ethyl]pyrazol-5-amine
CID 66027025

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propan-1-ol?
The IUPAC name of 3-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propan-1-ol (CID 106186471) is 3-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propan-1-ol.
What is the SMILES notation for 3-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propan-1-ol?
The canonical SMILES for 3-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propan-1-ol is CCCn1nc(C)c([N+](=O)[O-])c1NC(CO)COC.
What is the InChIKey of 3-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propan-1-ol?
The InChIKey is OOFMTOLFZADVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O4/c1-4-5-14-11(12-9(6-16)7-19-3)10(15(17)18)8(2)13-14/h9,12,16H,4-7H2,1-3H3.
What are the key properties of 3-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propan-1-ol?
3-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propan-1-ol has a molecular weight of 272.30 g/mol, XLogP of 0.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propan-1-ol is sourced from PubChem (CID 106186471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).