N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazol-3-amine

C12H18N6O2 — CID 103080170

IUPACN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazol-3-amine
SMILESCc1cc(C)n(CCCNc2nn(C)cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H18N6O2/c1-9-7-10(2)17(14-9)6-4-5-13-12-11(18(19)20)8-16(3)15-12/h7-8H,4-6H2,1-3H3,(H,13,15)
InChIKeyYUUVWLXWNKMLEP-UHFFFAOYSA-N
MW278.32 g/mol
LogP1.64
Rot. Bonds6

About N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazol-3-amine

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazol-3-amine (PubChem CID 103080170) has the molecular formula C12H18N6O2 and a molecular weight of 278.32 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazol-3-amine.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazol-3-amine
PubChem CID103080170
Molecular FormulaC12H18N6O2
Molecular Weight278.32 g/mol
Exact Mass278.15
IUPAC NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazol-3-amine
SMILESCc1cc(C)n(CCCNc2nn(C)cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H18N6O2/c1-9-7-10(2)17(14-9)6-4-5-13-12-11(18(19)20)8-16(3)15-12/h7-8H,4-6H2,1-3H3,(H,13,15)
InChIKeyYUUVWLXWNKMLEP-UHFFFAOYSA-N
XLogP1.64
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazol-3-amine?
The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazol-3-amine (CID 103080170) is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazol-3-amine.
What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazol-3-amine?
The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazol-3-amine is Cc1cc(C)n(CCCNc2nn(C)cc2[N+](=O)[O-])n1.
What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazol-3-amine?
The InChIKey is YUUVWLXWNKMLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2/c1-9-7-10(2)17(14-9)6-4-5-13-12-11(18(19)20)8-16(3)15-12/h7-8H,4-6H2,1-3H3,(H,13,15).
What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazol-3-amine?
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazol-3-amine has a molecular weight of 278.32 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazol-3-amine is sourced from PubChem (CID 103080170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).