1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol

C14H26N4O3 — CID 102905334

IUPAC1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCC(C)C(CNCC(O)Cn1cc([N+](=O)[O-])cn1)C(C)C
InChIInChI=1S/C14H26N4O3/c1-10(2)14(11(3)4)7-15-6-13(19)9-17-8-12(5-16-17)18(20)21/h5,8,10-11,13-15,19H,6-7,9H2,1-4H3
InChIKeyFOSLJRLLXCDAEQ-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.67
Rot. Bonds9

About 1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol

1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol (PubChem CID 102905334) has the molecular formula C14H26N4O3 and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
PubChem CID102905334
Molecular FormulaC14H26N4O3
Molecular Weight298.39 g/mol
Exact Mass298.20
IUPAC Name1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCC(C)C(CNCC(O)Cn1cc([N+](=O)[O-])cn1)C(C)C
InChIInChI=1S/C14H26N4O3/c1-10(2)14(11(3)4)7-15-6-13(19)9-17-8-12(5-16-17)18(20)21/h5,8,10-11,13-15,19H,6-7,9H2,1-4H3
InChIKeyFOSLJRLLXCDAEQ-UHFFFAOYSA-N
XLogP1.67
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.67
H-Bond Donors ≤ 52
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

1-(3-methylbutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 60899857
1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166033
1-(4-nitropyrazol-1-yl)-3-(2-propan-2-yloxyethylamino)propan-2-ol
CID 104760165
1-(2-aminoethylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 62141291
3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,2-dimethylpropan-1-ol
CID 115359792
1-(4-nitropyrazol-1-yl)-3-[(2,2,3,3-tetramethylcyclopropyl)amino]propan-2-ol
CID 79358249
1-[3-[methyl(propan-2-yl)amino]propylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 106045624
1-[1-(dimethylamino)propan-2-ylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 82938606
1-(4-nitropyrazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-ol
CID 63226237
1-[2-[ethyl(methyl)amino]ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 62636618
3-[[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]methyl]cyclobutan-1-ol
CID 66006120
3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,3-dimethylbutan-2-ol
CID 103911913

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of 1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol (CID 102905334) is 1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol is CC(C)C(CNCC(O)Cn1cc([N+](=O)[O-])cn1)C(C)C.
What is the InChIKey of 1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is FOSLJRLLXCDAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O3/c1-10(2)14(11(3)4)7-15-6-13(19)9-17-8-12(5-16-17)18(20)21/h5,8,10-11,13-15,19H,6-7,9H2,1-4H3.
What are the key properties of 1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 298.39 g/mol, XLogP of 1.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 102905334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).