1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol

C13H24N4O4 — CID 104760383

IUPAC1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol
SMILESCOC(C)(C)CNCC(O)Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H24N4O4/c1-9-12(17(19)20)10(2)16(15-9)7-11(18)6-14-8-13(3,4)21-5/h11,14,18H,6-8H2,1-5H3
InChIKeyHBKYHQLOTSGIOJ-UHFFFAOYSA-N
MW300.36 g/mol
LogP0.78
Rot. Bonds8

About 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol

1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol (PubChem CID 104760383) has the molecular formula C13H24N4O4 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol
PubChem CID104760383
Molecular FormulaC13H24N4O4
Molecular Weight300.36 g/mol
Exact Mass300.18
IUPAC Name1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol
SMILESCOC(C)(C)CNCC(O)Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H24N4O4/c1-9-12(17(19)20)10(2)16(15-9)7-11(18)6-14-8-13(3,4)21-5/h11,14,18H,6-8H2,1-5H3
InChIKeyHBKYHQLOTSGIOJ-UHFFFAOYSA-N
XLogP0.78
TPSA102.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.78
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-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]propane-1,2-diol
CID 66168892
4-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]butan-2-ol
CID 64912073
1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(3-methylbut-2-enylamino)propan-2-ol
CID 106188286
1-[(2-cyclopropyl-2-hydroxyethyl)amino]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol
CID 63946255
2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]propane-1,3-diol
CID 65313152
1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(pentan-3-ylamino)propan-2-ol
CID 63944874
1-(cyclopentyloxyamino)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol
CID 83231815
1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol
CID 60878381
2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]-N-methylpropanamide
CID 63944877
1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-[(1-methylcyclopentyl)amino]propan-2-ol
CID 63944681
1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-amine
CID 102689139
2-amino-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 64581687

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol?
The IUPAC name of 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol (CID 104760383) is 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol.
What is the SMILES notation for 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol?
The canonical SMILES for 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol is COC(C)(C)CNCC(O)Cn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol?
The InChIKey is HBKYHQLOTSGIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O4/c1-9-12(17(19)20)10(2)16(15-9)7-11(18)6-14-8-13(3,4)21-5/h11,14,18H,6-8H2,1-5H3.
What are the key properties of 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol?
1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol has a molecular weight of 300.36 g/mol, XLogP of 0.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol is sourced from PubChem (CID 104760383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).