1-(2-aminoethylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol

C8H15N5O3 — CID 62141291

IUPAC1-(2-aminoethylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESNCCNCC(O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C8H15N5O3/c9-1-2-10-4-8(14)6-12-5-7(3-11-12)13(15)16/h3,5,8,10,14H,1-2,4,6,9H2
InChIKeyBICFKCQKGNZYNI-UHFFFAOYSA-N
MW229.24 g/mol
LogP-1.30
Rot. Bonds7

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

1-(2-aminoethylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol (PubChem CID 62141291) has the molecular formula C8H15N5O3 and a molecular weight of 229.24 g/mol. Its IUPAC name is 1-(2-aminoethylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(2-aminoethylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
PubChem CID62141291
Molecular FormulaC8H15N5O3
Molecular Weight229.24 g/mol
Exact Mass229.12
IUPAC Name1-(2-aminoethylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESNCCNCC(O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C8H15N5O3/c9-1-2-10-4-8(14)6-12-5-7(3-11-12)13(15)16/h3,5,8,10,14H,1-2,4,6,9H2
InChIKeyBICFKCQKGNZYNI-UHFFFAOYSA-N
XLogP-1.30
TPSA119.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-propan-2-yloxyethylamino)propan-2-ol
CID 104760165
1-(4-nitropyrazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-ol
CID 63226237
1-[3-[methyl(propan-2-yl)amino]propylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 106045624
1-(3-butoxypropylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 115663099
1-(4-nitropyrazol-1-yl)-3-(2-thiophen-3-ylethylamino)propan-2-ol
CID 61474064
1-[2-[ethyl(methyl)amino]ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 62636618
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-prop-2-enylsulfanylethylamino)propan-2-ol
CID 106427645
3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,2-dimethylpropan-1-ol
CID 115359792
1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166033
3-[[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]methyl]cyclobutan-1-ol
CID 66006120
1-(4-nitropyrazol-1-yl)-3-(thiophen-2-ylmethylamino)propan-2-ol
CID 60900852

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of 1-(2-aminoethylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol (CID 62141291) is 1-(2-aminoethylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(2-aminoethylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(2-aminoethylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol is NCCNCC(O)Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-(2-aminoethylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is BICFKCQKGNZYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5O3/c9-1-2-10-4-8(14)6-12-5-7(3-11-12)13(15)16/h3,5,8,10,14H,1-2,4,6,9H2.
What are the key properties of 1-(2-aminoethylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol?
1-(2-aminoethylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 229.24 g/mol, XLogP of -1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 62141291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).