1-(3-methylbutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol

C11H20N4O3 — CID 60899857

IUPAC1-(3-methylbutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCC(C)C(C)NCC(O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C11H20N4O3/c1-8(2)9(3)12-5-11(16)7-14-6-10(4-13-14)15(17)18/h4,6,8-9,11-12,16H,5,7H2,1-3H3
InChIKeyALKNMPHGFAIVAN-UHFFFAOYSA-N
MW256.31 g/mol
LogP0.79
Rot. Bonds7

About 1-(3-methylbutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol

1-(3-methylbutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol (PubChem CID 60899857) has the molecular formula C11H20N4O3 and a molecular weight of 256.31 g/mol. Its IUPAC name is 1-(3-methylbutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(3-methylbutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
PubChem CID60899857
Molecular FormulaC11H20N4O3
Molecular Weight256.31 g/mol
Exact Mass256.15
IUPAC Name1-(3-methylbutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCC(C)C(C)NCC(O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C11H20N4O3/c1-8(2)9(3)12-5-11(16)7-14-6-10(4-13-14)15(17)18/h4,6,8-9,11-12,16H,5,7H2,1-3H3
InChIKeyALKNMPHGFAIVAN-UHFFFAOYSA-N
XLogP0.79
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 50.79
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-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166033
1-[1-(dimethylamino)propan-2-ylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 82938606
1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 102905334
1-(4-methoxybutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 64604238
1-(4-nitropyrazol-1-yl)-3-[(2,2,3,3-tetramethylcyclopropyl)amino]propan-2-ol
CID 79358249
1-[1-(5-methylfuran-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 61039269
1-(4-nitropyrazol-1-yl)-3-(2-propan-2-yloxyethylamino)propan-2-ol
CID 104760165
1-(4-nitropyrazol-1-yl)-3-(1-thiophen-3-ylethylamino)propan-2-ol
CID 62840329
3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,3-dimethylbutan-2-ol
CID 103911913
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-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 112560108

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of 1-(3-methylbutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol (CID 60899857) is 1-(3-methylbutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(3-methylbutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(3-methylbutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol is CC(C)C(C)NCC(O)Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-(3-methylbutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is ALKNMPHGFAIVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3/c1-8(2)9(3)12-5-11(16)7-14-6-10(4-13-14)15(17)18/h4,6,8-9,11-12,16H,5,7H2,1-3H3.
What are the key properties of 1-(3-methylbutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol?
1-(3-methylbutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 256.31 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 60899857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).