2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol

C9H16N4O3 — CID 66017659

IUPAC2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol
SMILESCCCc1nn(C)c(NCCO)c1[N+](=O)[O-]
InChIInChI=1S/C9H16N4O3/c1-3-4-7-8(13(15)16)9(10-5-6-14)12(2)11-7/h10,14H,3-6H2,1-2H3
InChIKeyIVZJDCAHAXNMBZ-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.69
Rot. Bonds6

About 2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol

2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol (PubChem CID 66017659) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol.

Molecular Properties

Compound Name2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol
PubChem CID66017659
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC Name2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol
SMILESCCCc1nn(C)c(NCCO)c1[N+](=O)[O-]
InChIInChI=1S/C9H16N4O3/c1-3-4-7-8(13(15)16)9(10-5-6-14)12(2)11-7/h10,14H,3-6H2,1-2H3
InChIKeyIVZJDCAHAXNMBZ-UHFFFAOYSA-N
XLogP0.69
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
CID 66016680
1-methyl-N-(3-methylbut-2-enyl)-4-nitro-3-propylpyrazol-5-amine
CID 106191284
N-(2-cyclopropylethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66018276
1-methyl-4-nitro-N-[(E)-pent-3-enyl]-3-propylpyrazol-5-amine
CID 113465741
2-methyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propan-1-ol
CID 66019630
N-(2-butoxyethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66019608
N-(2-methoxyethyl)-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
CID 83029449
N-[2-(cyclopenten-1-yl)ethyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 106177696
1-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine
CID 66019067
2,2-dimethyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide
CID 106277719
N,2-dimethyl-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-diamine
CID 115302974
N-ethyl-N'-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)ethane-1,2-diamine
CID 66015428

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol?
The IUPAC name of 2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol (CID 66017659) is 2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol.
What is the SMILES notation for 2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol?
The canonical SMILES for 2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol is CCCc1nn(C)c(NCCO)c1[N+](=O)[O-].
What is the InChIKey of 2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol?
The InChIKey is IVZJDCAHAXNMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3/c1-3-4-7-8(13(15)16)9(10-5-6-14)12(2)11-7/h10,14H,3-6H2,1-2H3.
What are the key properties of 2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol?
2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol has a molecular weight of 228.25 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol is sourced from PubChem (CID 66017659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).