N-(2-butoxyethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine

C13H24N4O3 — CID 66019608

IUPACN-(2-butoxyethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
SMILESCCCCOCCNc1c([N+](=O)[O-])c(CCC)nn1C
InChIInChI=1S/C13H24N4O3/c1-4-6-9-20-10-8-14-13-12(17(18)19)11(7-5-2)15-16(13)3/h14H,4-10H2,1-3H3
InChIKeyABOVVAVMKMHHOA-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.51
Rot. Bonds10

About N-(2-butoxyethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine

N-(2-butoxyethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine (PubChem CID 66019608) has the molecular formula C13H24N4O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is N-(2-butoxyethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine.

Molecular Properties

Compound NameN-(2-butoxyethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
PubChem CID66019608
Molecular FormulaC13H24N4O3
Molecular Weight284.36 g/mol
Exact Mass284.18
IUPAC NameN-(2-butoxyethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
SMILESCCCCOCCNc1c([N+](=O)[O-])c(CCC)nn1C
InChIInChI=1S/C13H24N4O3/c1-4-6-9-20-10-8-14-13-12(17(18)19)11(7-5-2)15-16(13)3/h14H,4-10H2,1-3H3
InChIKeyABOVVAVMKMHHOA-UHFFFAOYSA-N
XLogP2.51
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.51
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

N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
CID 66016680
2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol
CID 66017659
N-(2-cyclopropylethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66018276
5-N-(2-butoxyethyl)-1-methyl-3-propylpyrazole-4,5-diamine
CID 66019463
N-(2-methoxyethyl)-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
CID 83029449
N'-(2-methoxyethyl)-N'-methyl-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
CID 66019622
1-methyl-4-nitro-N-[(E)-pent-3-enyl]-3-propylpyrazol-5-amine
CID 113465741
1-methyl-N-(3-methylbut-2-enyl)-4-nitro-3-propylpyrazol-5-amine
CID 106191284
1-methyl-4-nitro-3-propyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrazol-5-amine
CID 104973568
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
N,2-dimethyl-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-diamine
CID 115302974

Frequently Asked Questions

What is the IUPAC name of N-(2-butoxyethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine?
The IUPAC name of N-(2-butoxyethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine (CID 66019608) is N-(2-butoxyethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine.
What is the SMILES notation for N-(2-butoxyethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine?
The canonical SMILES for N-(2-butoxyethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine is CCCCOCCNc1c([N+](=O)[O-])c(CCC)nn1C.
What is the InChIKey of N-(2-butoxyethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine?
The InChIKey is ABOVVAVMKMHHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O3/c1-4-6-9-20-10-8-14-13-12(17(18)19)11(7-5-2)15-16(13)3/h14H,4-10H2,1-3H3.
What are the key properties of N-(2-butoxyethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine?
N-(2-butoxyethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine has a molecular weight of 284.36 g/mol, XLogP of 2.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxyethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine is sourced from PubChem (CID 66019608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).