N-(3-ethoxypropyl)-4-nitro-1-propan-2-ylpyrazol-3-amine

C11H20N4O3 — CID 90480987

IUPACN-(3-ethoxypropyl)-4-nitro-1-propan-2-ylpyrazol-3-amine
SMILESCCOCCCNc1nn(C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H20N4O3/c1-4-18-7-5-6-12-11-10(15(16)17)8-14(13-11)9(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)
InChIKeyCKRZEPRXTKYTLJ-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.21
Rot. Bonds8

About N-(3-ethoxypropyl)-4-nitro-1-propan-2-ylpyrazol-3-amine

N-(3-ethoxypropyl)-4-nitro-1-propan-2-ylpyrazol-3-amine (PubChem CID 90480987) has the molecular formula C11H20N4O3 and a molecular weight of 256.31 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-4-nitro-1-propan-2-ylpyrazol-3-amine.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-4-nitro-1-propan-2-ylpyrazol-3-amine
PubChem CID90480987
Molecular FormulaC11H20N4O3
Molecular Weight256.31 g/mol
Exact Mass256.15
IUPAC NameN-(3-ethoxypropyl)-4-nitro-1-propan-2-ylpyrazol-3-amine
SMILESCCOCCCNc1nn(C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H20N4O3/c1-4-18-7-5-6-12-11-10(15(16)17)8-14(13-11)9(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)
InChIKeyCKRZEPRXTKYTLJ-UHFFFAOYSA-N
XLogP2.21
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.21
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-methyl-4-nitro-N-(3-propoxypropyl)pyrazol-3-amine
CID 103080049
N-[(2S)-butan-2-yl]-4-nitro-1-propan-2-ylpyrazol-3-amine
CID 97182074
2-N-(3-ethoxypropyl)-3-nitro-6-N-propylpyridine-2,6-diamine
CID 80771809
N-[3-(methoxymethoxy)propyl]-3-nitropyridin-2-amine
CID 125423794
tert-butyl N-(4-nitro-1-propan-2-ylpyrazol-3-yl)carbamate
CID 146680422
3,4-dinitro-1-propan-2-ylpyrazole
CID 86207912
N-ethyl-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine
CID 103080213
N-(3-ethoxypropyl)-5-methyl-4-nitropyridin-2-amine
CID 83269938
N-(3-ethoxypropyl)-6-methyl-5-nitropyridin-2-amine
CID 80719198
1-methyl-N-(3-methylbutyl)-4-nitropyrazol-3-amine
CID 103079653
1-methyl-4-nitro-N-(3-piperidin-4-yloxypropyl)pyrazol-3-amine
CID 103080272
5-[(1-methyl-4-nitropyrazol-3-yl)amino]pentan-1-ol
CID 107318026

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-4-nitro-1-propan-2-ylpyrazol-3-amine?
The IUPAC name of N-(3-ethoxypropyl)-4-nitro-1-propan-2-ylpyrazol-3-amine (CID 90480987) is N-(3-ethoxypropyl)-4-nitro-1-propan-2-ylpyrazol-3-amine.
What is the SMILES notation for N-(3-ethoxypropyl)-4-nitro-1-propan-2-ylpyrazol-3-amine?
The canonical SMILES for N-(3-ethoxypropyl)-4-nitro-1-propan-2-ylpyrazol-3-amine is CCOCCCNc1nn(C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-ethoxypropyl)-4-nitro-1-propan-2-ylpyrazol-3-amine?
The InChIKey is CKRZEPRXTKYTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3/c1-4-18-7-5-6-12-11-10(15(16)17)8-14(13-11)9(2)3/h8-9H,4-7H2,1-3H3,(H,12,13).
What are the key properties of N-(3-ethoxypropyl)-4-nitro-1-propan-2-ylpyrazol-3-amine?
N-(3-ethoxypropyl)-4-nitro-1-propan-2-ylpyrazol-3-amine has a molecular weight of 256.31 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-4-nitro-1-propan-2-ylpyrazol-3-amine is sourced from PubChem (CID 90480987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).