5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-methylamino]pentan-1-ol

C12H22N4O3 — CID 107203493

IUPAC5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-methylamino]pentan-1-ol
SMILESCCn1nc(C)c([N+](=O)[O-])c1N(C)CCCCCO
InChIInChI=1S/C12H22N4O3/c1-4-15-12(11(16(18)19)10(2)13-15)14(3)8-6-5-7-9-17/h17H,4-9H2,1-3H3
InChIKeyDKORHHGVLPWQRR-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.72
Rot. Bonds8

About 5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-methylamino]pentan-1-ol

5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-methylamino]pentan-1-ol (PubChem CID 107203493) has the molecular formula C12H22N4O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-methylamino]pentan-1-ol.

Molecular Properties

Compound Name5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-methylamino]pentan-1-ol
PubChem CID107203493
Molecular FormulaC12H22N4O3
Molecular Weight270.33 g/mol
Exact Mass270.17
IUPAC Name5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-methylamino]pentan-1-ol
SMILESCCn1nc(C)c([N+](=O)[O-])c1N(C)CCCCCO
InChIInChI=1S/C12H22N4O3/c1-4-15-12(11(16(18)19)10(2)13-15)14(3)8-6-5-7-9-17/h17H,4-9H2,1-3H3
InChIKeyDKORHHGVLPWQRR-UHFFFAOYSA-N
XLogP1.72
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethyl-N,N,3-trimethyl-4-nitropyrazol-5-amine
CID 130557665
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-pentan-3-ylamino]ethanol
CID 66011281
1-ethyl-N,3-dimethyl-4-nitro-N-(2-piperazin-1-ylethyl)pyrazol-5-amine
CID 66013026
3-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)-propan-2-ylamino]propan-1-ol
CID 66028026
2-[butyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanol
CID 66028607
3-[ethyl-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]butanoic acid
CID 66012570
2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)-propylamino]ethanol
CID 66028416
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
2-[butyl-(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol
CID 61448439
N'-(1,3-dimethyl-4-nitropyrazol-5-yl)-N'-methylethane-1,2-diamine
CID 62686664
N',2,2-trimethyl-N'-(3-methyl-4-nitro-1-propylpyrazol-5-yl)propane-1,3-diamine
CID 79659885
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-hydroxypropyl)acetamide
CID 43390149

Frequently Asked Questions

What is the IUPAC name of 5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-methylamino]pentan-1-ol?
The IUPAC name of 5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-methylamino]pentan-1-ol (CID 107203493) is 5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-methylamino]pentan-1-ol.
What is the SMILES notation for 5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-methylamino]pentan-1-ol?
The canonical SMILES for 5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-methylamino]pentan-1-ol is CCn1nc(C)c([N+](=O)[O-])c1N(C)CCCCCO.
What is the InChIKey of 5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-methylamino]pentan-1-ol?
The InChIKey is DKORHHGVLPWQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O3/c1-4-15-12(11(16(18)19)10(2)13-15)14(3)8-6-5-7-9-17/h17H,4-9H2,1-3H3.
What are the key properties of 5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-methylamino]pentan-1-ol?
5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-methylamino]pentan-1-ol has a molecular weight of 270.33 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-methylamino]pentan-1-ol is sourced from PubChem (CID 107203493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).