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

C12H23N5O4 — CID 62845026

IUPAC1-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCOCCN(C)CCNCC(O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C12H23N5O4/c1-15(5-6-21-2)4-3-13-8-12(18)10-16-9-11(7-14-16)17(19)20/h7,9,12-13,18H,3-6,8,10H2,1-2H3
InChIKeyUKTAXQUYZJESEN-UHFFFAOYSA-N
MW301.35 g/mol
LogP-0.68
Rot. Bonds11

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

1-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol (PubChem CID 62845026) has the molecular formula C12H23N5O4 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
PubChem CID62845026
Molecular FormulaC12H23N5O4
Molecular Weight301.35 g/mol
Exact Mass301.18
IUPAC Name1-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCOCCN(C)CCNCC(O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C12H23N5O4/c1-15(5-6-21-2)4-3-13-8-12(18)10-16-9-11(7-14-16)17(19)20/h7,9,12-13,18H,3-6,8,10H2,1-2H3
InChIKeyUKTAXQUYZJESEN-UHFFFAOYSA-N
XLogP-0.68
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze 1-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[ethyl(methyl)amino]ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 62636618
1-(4-nitropyrazol-1-yl)-3-(2-propan-2-yloxyethylamino)propan-2-ol
CID 104760165
1-[3-[methyl(propan-2-yl)amino]propylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 106045624
1-(2-aminoethylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 62141291
1-(3-butoxypropylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 115663099
1-(4-methoxybutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 64604238
1-(4-nitropyrazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-ol
CID 63226237
1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 102905334
1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166033
3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,2-dimethylpropan-1-ol
CID 115359792
1-[1-(dimethylamino)propan-2-ylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 82938606
1-(4-nitropyrazol-1-yl)-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol
CID 106427645

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of 1-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol (CID 62845026) is 1-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol is COCCN(C)CCNCC(O)Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is UKTAXQUYZJESEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O4/c1-15(5-6-21-2)4-3-13-8-12(18)10-16-9-11(7-14-16)17(19)20/h7,9,12-13,18H,3-6,8,10H2,1-2H3.
What are the key properties of 1-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
1-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 301.35 g/mol, XLogP of -0.68, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 62845026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).