N-heptan-2-yl-1-methyl-4-nitro-3-propylpyrazol-5-amine

C14H26N4O2 — CID 66019032

IUPACN-heptan-2-yl-1-methyl-4-nitro-3-propylpyrazol-5-amine
SMILESCCCCCC(C)Nc1c([N+](=O)[O-])c(CCC)nn1C
InChIInChI=1S/C14H26N4O2/c1-5-7-8-10-11(3)15-14-13(18(19)20)12(9-6-2)16-17(14)4/h11,15H,5-10H2,1-4H3
InChIKeyVBLUCUAYTWRWPG-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.66
Rot. Bonds9

About N-heptan-2-yl-1-methyl-4-nitro-3-propylpyrazol-5-amine

N-heptan-2-yl-1-methyl-4-nitro-3-propylpyrazol-5-amine (PubChem CID 66019032) has the molecular formula C14H26N4O2 and a molecular weight of 282.39 g/mol. Its IUPAC name is N-heptan-2-yl-1-methyl-4-nitro-3-propylpyrazol-5-amine.

Molecular Properties

Compound NameN-heptan-2-yl-1-methyl-4-nitro-3-propylpyrazol-5-amine
PubChem CID66019032
Molecular FormulaC14H26N4O2
Molecular Weight282.39 g/mol
Exact Mass282.21
IUPAC NameN-heptan-2-yl-1-methyl-4-nitro-3-propylpyrazol-5-amine
SMILESCCCCCC(C)Nc1c([N+](=O)[O-])c(CCC)nn1C
InChIInChI=1S/C14H26N4O2/c1-5-7-8-10-11(3)15-14-13(18(19)20)12(9-6-2)16-17(14)4/h11,15H,5-10H2,1-4H3
InChIKeyVBLUCUAYTWRWPG-UHFFFAOYSA-N
XLogP3.66
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-heptan-2-yl-1-methyl-4-nitro-3-propylpyrazol-5-amine?
The IUPAC name of N-heptan-2-yl-1-methyl-4-nitro-3-propylpyrazol-5-amine (CID 66019032) is N-heptan-2-yl-1-methyl-4-nitro-3-propylpyrazol-5-amine.
What is the SMILES notation for N-heptan-2-yl-1-methyl-4-nitro-3-propylpyrazol-5-amine?
The canonical SMILES for N-heptan-2-yl-1-methyl-4-nitro-3-propylpyrazol-5-amine is CCCCCC(C)Nc1c([N+](=O)[O-])c(CCC)nn1C.
What is the InChIKey of N-heptan-2-yl-1-methyl-4-nitro-3-propylpyrazol-5-amine?
The InChIKey is VBLUCUAYTWRWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O2/c1-5-7-8-10-11(3)15-14-13(18(19)20)12(9-6-2)16-17(14)4/h11,15H,5-10H2,1-4H3.
What are the key properties of N-heptan-2-yl-1-methyl-4-nitro-3-propylpyrazol-5-amine?
N-heptan-2-yl-1-methyl-4-nitro-3-propylpyrazol-5-amine has a molecular weight of 282.39 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-2-yl-1-methyl-4-nitro-3-propylpyrazol-5-amine is sourced from PubChem (CID 66019032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).