1-[1-(5-methylfuran-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol

C13H18N4O4 — CID 61039269

IUPAC1-[1-(5-methylfuran-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCc1ccc(C(C)NCC(O)Cn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C13H18N4O4/c1-9-3-4-13(21-9)10(2)14-6-12(18)8-16-7-11(5-15-16)17(19)20/h3-5,7,10,12,14,18H,6,8H2,1-2H3
InChIKeyAAPKGXUFFMQJIC-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.40
Rot. Bonds7

About 1-[1-(5-methylfuran-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol

1-[1-(5-methylfuran-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol (PubChem CID 61039269) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-[1-(5-methylfuran-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[1-(5-methylfuran-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
PubChem CID61039269
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name1-[1-(5-methylfuran-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCc1ccc(C(C)NCC(O)Cn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C13H18N4O4/c1-9-3-4-13(21-9)10(2)14-6-12(18)8-16-7-11(5-15-16)17(19)20/h3-5,7,10,12,14,18H,6,8H2,1-2H3
InChIKeyAAPKGXUFFMQJIC-UHFFFAOYSA-N
XLogP1.40
TPSA106.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.40
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

1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166033
1-(3-methylbutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 60899857
1-(4-nitropyrazol-1-yl)-3-(1-thiophen-3-ylethylamino)propan-2-ol
CID 62840329
1-[1-(dimethylamino)propan-2-ylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 82938606
1-(4-methoxybutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 64604238
1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 102905334
1-(4-nitropyrazol-1-yl)-3-[(2,2,3,3-tetramethylcyclopropyl)amino]propan-2-ol
CID 79358249
1-(4-nitropyrazol-1-yl)-3-(2-propan-2-yloxyethylamino)propan-2-ol
CID 104760165
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 61014597
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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-methylfuran-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of 1-[1-(5-methylfuran-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol (CID 61039269) is 1-[1-(5-methylfuran-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[1-(5-methylfuran-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[1-(5-methylfuran-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol is Cc1ccc(C(C)NCC(O)Cn2cc([N+](=O)[O-])cn2)o1.
What is the InChIKey of 1-[1-(5-methylfuran-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is AAPKGXUFFMQJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-9-3-4-13(21-9)10(2)14-6-12(18)8-16-7-11(5-15-16)17(19)20/h3-5,7,10,12,14,18H,6,8H2,1-2H3.
What are the key properties of 1-[1-(5-methylfuran-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
1-[1-(5-methylfuran-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 294.31 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-methylfuran-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 61039269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).