2-ethyl-2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butan-1-ol

C13H24N4O3 — CID 103889030

IUPAC2-ethyl-2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butan-1-ol
SMILESCCc1nn(C)c(NCC(CC)(CC)CO)c1[N+](=O)[O-]
InChIInChI=1S/C13H24N4O3/c1-5-10-11(17(19)20)12(16(4)15-10)14-8-13(6-2,7-3)9-18/h14,18H,5-9H2,1-4H3
InChIKeyKDQWEPCDXRQUEP-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.10
Rot. Bonds8

About 2-ethyl-2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butan-1-ol

2-ethyl-2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butan-1-ol (PubChem CID 103889030) has the molecular formula C13H24N4O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-ethyl-2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butan-1-ol.

Molecular Properties

Compound Name2-ethyl-2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butan-1-ol
PubChem CID103889030
Molecular FormulaC13H24N4O3
Molecular Weight284.36 g/mol
Exact Mass284.18
IUPAC Name2-ethyl-2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butan-1-ol
SMILESCCc1nn(C)c(NCC(CC)(CC)CO)c1[N+](=O)[O-]
InChIInChI=1S/C13H24N4O3/c1-5-10-11(17(19)20)12(16(4)15-10)14-8-13(6-2,7-3)9-18/h14,18H,5-9H2,1-4H3
InChIKeyKDQWEPCDXRQUEP-UHFFFAOYSA-N
XLogP2.10
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.10
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

3-ethyl-1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-5-amine
CID 66015007
N-ethyl-N'-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)ethane-1,2-diamine
CID 66015428
3-ethyl-1-methyl-4-nitro-N-(2,3,3-trimethylbutyl)pyrazol-5-amine
CID 83093739
2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butanoic acid
CID 66013959
3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-2-hydroxypropanamide
CID 106170710
3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-1,1,1-trifluoropropan-2-ol
CID 103888520
methyl 3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate
CID 66015783
2-N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2-methylpropane-1,2-diamine
CID 66016810
N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-N'-propan-2-ylethane-1,2-diamine
CID 66015633
2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol
CID 66017659
3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-N,N-dimethylpropanamide
CID 66015582
2-[[(4-amino-1-methyl-3-propylpyrazol-5-yl)amino]methyl]-2-ethylbutan-1-ol
CID 106251184

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butan-1-ol?
The IUPAC name of 2-ethyl-2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butan-1-ol (CID 103889030) is 2-ethyl-2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butan-1-ol.
What is the SMILES notation for 2-ethyl-2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butan-1-ol?
The canonical SMILES for 2-ethyl-2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butan-1-ol is CCc1nn(C)c(NCC(CC)(CC)CO)c1[N+](=O)[O-].
What is the InChIKey of 2-ethyl-2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butan-1-ol?
The InChIKey is KDQWEPCDXRQUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O3/c1-5-10-11(17(19)20)12(16(4)15-10)14-8-13(6-2,7-3)9-18/h14,18H,5-9H2,1-4H3.
What are the key properties of 2-ethyl-2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butan-1-ol?
2-ethyl-2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butan-1-ol has a molecular weight of 284.36 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]methyl]butan-1-ol is sourced from PubChem (CID 103889030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).