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

C13H25N5O3 — CID 106045624

IUPAC1-[3-[methyl(propan-2-yl)amino]propylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCC(C)N(C)CCCNCC(O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H25N5O3/c1-11(2)16(3)6-4-5-14-8-13(19)10-17-9-12(7-15-17)18(20)21/h7,9,11,13-14,19H,4-6,8,10H2,1-3H3
InChIKeyHXVZWFVLZVFGJN-UHFFFAOYSA-N
MW299.38 g/mol
LogP0.47
Rot. Bonds10

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

1-[3-[methyl(propan-2-yl)amino]propylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol (PubChem CID 106045624) has the molecular formula C13H25N5O3 and a molecular weight of 299.38 g/mol. Its IUPAC name is 1-[3-[methyl(propan-2-yl)amino]propylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[3-[methyl(propan-2-yl)amino]propylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
PubChem CID106045624
Molecular FormulaC13H25N5O3
Molecular Weight299.38 g/mol
Exact Mass299.20
IUPAC Name1-[3-[methyl(propan-2-yl)amino]propylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCC(C)N(C)CCCNCC(O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H25N5O3/c1-11(2)16(3)6-4-5-14-8-13(19)10-17-9-12(7-15-17)18(20)21/h7,9,11,13-14,19H,4-6,8,10H2,1-3H3
InChIKeyHXVZWFVLZVFGJN-UHFFFAOYSA-N
XLogP0.47
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 50.47
H-Bond Donors ≤ 52
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-[2-[ethyl(methyl)amino]ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 62636618
1-(2-aminoethylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 62141291
1-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 62845026
1-(3-butoxypropylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 115663099
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
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-(3-methylbutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 60899857
1-(4-nitropyrazol-1-yl)-3-[(2,2,3,3-tetramethylcyclopropyl)amino]propan-2-ol
CID 79358249
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-[3-[methyl(propan-2-yl)amino]propylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of 1-[3-[methyl(propan-2-yl)amino]propylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol (CID 106045624) is 1-[3-[methyl(propan-2-yl)amino]propylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[3-[methyl(propan-2-yl)amino]propylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[3-[methyl(propan-2-yl)amino]propylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol is CC(C)N(C)CCCNCC(O)Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-[3-[methyl(propan-2-yl)amino]propylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is HXVZWFVLZVFGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5O3/c1-11(2)16(3)6-4-5-14-8-13(19)10-17-9-12(7-15-17)18(20)21/h7,9,11,13-14,19H,4-6,8,10H2,1-3H3.
What are the key properties of 1-[3-[methyl(propan-2-yl)amino]propylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
1-[3-[methyl(propan-2-yl)amino]propylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 299.38 g/mol, XLogP of 0.47, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[methyl(propan-2-yl)amino]propylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 106045624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).