N-methyl-1-[3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxycyclobutyl]methanamine

C13H22N4O3 — CID 66020059

IUPACN-methyl-1-[3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxycyclobutyl]methanamine
SMILESCCCc1nn(C)c(OC2CC(CNC)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O3/c1-4-5-11-12(17(18)19)13(16(3)15-11)20-10-6-9(7-10)8-14-2/h9-10,14H,4-8H2,1-3H3
InChIKeyJFEKGJTYOIKJHD-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.66
Rot. Bonds7

About N-methyl-1-[3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxycyclobutyl]methanamine

N-methyl-1-[3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxycyclobutyl]methanamine (PubChem CID 66020059) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is N-methyl-1-[3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxycyclobutyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxycyclobutyl]methanamine
PubChem CID66020059
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC NameN-methyl-1-[3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxycyclobutyl]methanamine
SMILESCCCc1nn(C)c(OC2CC(CNC)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O3/c1-4-5-11-12(17(18)19)13(16(3)15-11)20-10-6-9(7-10)8-14-2/h9-10,14H,4-8H2,1-3H3
InChIKeyJFEKGJTYOIKJHD-UHFFFAOYSA-N
XLogP1.66
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.66
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxycyclobutyl]methanamine?
The IUPAC name of N-methyl-1-[3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxycyclobutyl]methanamine (CID 66020059) is N-methyl-1-[3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxycyclobutyl]methanamine.
What is the SMILES notation for N-methyl-1-[3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxycyclobutyl]methanamine?
The canonical SMILES for N-methyl-1-[3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxycyclobutyl]methanamine is CCCc1nn(C)c(OC2CC(CNC)C2)c1[N+](=O)[O-].
What is the InChIKey of N-methyl-1-[3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxycyclobutyl]methanamine?
The InChIKey is JFEKGJTYOIKJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-4-5-11-12(17(18)19)13(16(3)15-11)20-10-6-9(7-10)8-14-2/h9-10,14H,4-8H2,1-3H3.
What are the key properties of N-methyl-1-[3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxycyclobutyl]methanamine?
N-methyl-1-[3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxycyclobutyl]methanamine has a molecular weight of 282.34 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxycyclobutyl]methanamine is sourced from PubChem (CID 66020059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).