3-ethoxy-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)cyclobutane-1,2-diamine

C13H23N5O3 — CID 66197460

IUPAC3-ethoxy-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)cyclobutane-1,2-diamine
SMILESCCCc1nn(C)c(NC2C(N)CC2OCC)c1[N+](=O)[O-]
InChIInChI=1S/C13H23N5O3/c1-4-6-9-12(18(19)20)13(17(3)16-9)15-11-8(14)7-10(11)21-5-2/h8,10-11,15H,4-7,14H2,1-3H3
InChIKeyJCGVZXQIBWHMDY-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.20
Rot. Bonds7

About 3-ethoxy-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)cyclobutane-1,2-diamine

3-ethoxy-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)cyclobutane-1,2-diamine (PubChem CID 66197460) has the molecular formula C13H23N5O3 and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-ethoxy-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)cyclobutane-1,2-diamine.

Molecular Properties

Compound Name3-ethoxy-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)cyclobutane-1,2-diamine
PubChem CID66197460
Molecular FormulaC13H23N5O3
Molecular Weight297.36 g/mol
Exact Mass297.18
IUPAC Name3-ethoxy-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)cyclobutane-1,2-diamine
SMILESCCCc1nn(C)c(NC2C(N)CC2OCC)c1[N+](=O)[O-]
InChIInChI=1S/C13H23N5O3/c1-4-6-9-12(18(19)20)13(17(3)16-9)15-11-8(14)7-10(11)21-5-2/h8,10-11,15H,4-7,14H2,1-3H3
InChIKeyJCGVZXQIBWHMDY-UHFFFAOYSA-N
XLogP1.20
TPSA108.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

1-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)cycloheptane-1,2-diamine
CID 66017704
N-cyclobutyl-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66017295
N-(2,2-dimethylcyclopropyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66018457
N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
CID 66016680
1-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine
CID 66019067
1,3-dimethyl-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)piperidin-4-amine
CID 114504856
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
N-(1,1-dioxothian-3-yl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66017880
N-cyclopropyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66014763
1-methyl-4-nitro-3-propyl-N-pyrrol-1-ylpyrazol-5-amine
CID 79106780
3-methyl-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)butane-1,2-diamine
CID 66019068

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)cyclobutane-1,2-diamine?
The IUPAC name of 3-ethoxy-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)cyclobutane-1,2-diamine (CID 66197460) is 3-ethoxy-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)cyclobutane-1,2-diamine.
What is the SMILES notation for 3-ethoxy-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)cyclobutane-1,2-diamine?
The canonical SMILES for 3-ethoxy-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)cyclobutane-1,2-diamine is CCCc1nn(C)c(NC2C(N)CC2OCC)c1[N+](=O)[O-].
What is the InChIKey of 3-ethoxy-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)cyclobutane-1,2-diamine?
The InChIKey is JCGVZXQIBWHMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3/c1-4-6-9-12(18(19)20)13(17(3)16-9)15-11-8(14)7-10(11)21-5-2/h8,10-11,15H,4-7,14H2,1-3H3.
What are the key properties of 3-ethoxy-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)cyclobutane-1,2-diamine?
3-ethoxy-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)cyclobutane-1,2-diamine has a molecular weight of 297.36 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)cyclobutane-1,2-diamine is sourced from PubChem (CID 66197460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).