3-[[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]methyl]oxolan-3-ol

C12H20N4O4 — CID 106102031

IUPAC3-[[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]methyl]oxolan-3-ol
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NCC1(O)CCOC1
InChIInChI=1S/C12H20N4O4/c1-3-5-15-11(10(16(18)19)9(2)14-15)13-7-12(17)4-6-20-8-12/h13,17H,3-8H2,1-2H3
InChIKeyWPWQLDMDFIKKGB-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.07
Rot. Bonds6

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

3-[[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]methyl]oxolan-3-ol (PubChem CID 106102031) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-[[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]methyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]methyl]oxolan-3-ol
PubChem CID106102031
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name3-[[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]methyl]oxolan-3-ol
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NCC1(O)CCOC1
InChIInChI=1S/C12H20N4O4/c1-3-5-15-11(10(16(18)19)9(2)14-15)13-7-12(17)4-6-20-8-12/h13,17H,3-8H2,1-2H3
InChIKeyWPWQLDMDFIKKGB-UHFFFAOYSA-N
XLogP1.07
TPSA102.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.07
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

3-methyl-N-[(1-methylcyclopentyl)methyl]-4-nitro-1-propylpyrazol-5-amine
CID 66028385
4-[[(4-amino-3-methyl-1-propylpyrazol-5-yl)amino]methyl]oxan-4-ol
CID 81135030
3-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]oxolan-3-ol
CID 103847711
N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013299
3-methyl-N-(1-methylcyclopropyl)-4-nitro-1-propylpyrazol-5-amine
CID 113485574
3-methyl-N-(2-methylpropyl)-4-nitro-1-propylpyrazol-5-amine
CID 66013105
N-methyl-N'-(3-methyl-4-nitro-1-propylpyrazol-5-yl)ethane-1,2-diamine
CID 66028978
3-[[(2-chloro-6-methyl-5-nitropyrimidin-4-yl)amino]methyl]oxolan-3-ol
CID 114143702
N,2,2-trimethyl-3-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propanamide
CID 106278417
3-methyl-4-nitro-1-propyl-N-(2-pyrrolidin-1-ylethyl)pyrazol-5-amine
CID 66027801
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

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]methyl]oxolan-3-ol?
The IUPAC name of 3-[[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]methyl]oxolan-3-ol (CID 106102031) is 3-[[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]methyl]oxolan-3-ol.
What is the SMILES notation for 3-[[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]methyl]oxolan-3-ol?
The canonical SMILES for 3-[[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]methyl]oxolan-3-ol is CCCn1nc(C)c([N+](=O)[O-])c1NCC1(O)CCOC1.
What is the InChIKey of 3-[[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]methyl]oxolan-3-ol?
The InChIKey is WPWQLDMDFIKKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4/c1-3-5-15-11(10(16(18)19)9(2)14-15)13-7-12(17)4-6-20-8-12/h13,17H,3-8H2,1-2H3.
What are the key properties of 3-[[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]methyl]oxolan-3-ol?
3-[[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]methyl]oxolan-3-ol has a molecular weight of 284.32 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]methyl]oxolan-3-ol is sourced from PubChem (CID 106102031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).